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Also known as: 128486-54-4, Gr-87442, G694g740zp, 6-fluoro-5-methyl-2-[(5-methyl-1h-imidazol-4-yl)methyl]-3,4-dihydropyrido[4,3-b]indol-1-one, Lurosetron [inn:ban], Unii-g694g740zp

Molecular Formula

C₁₇H₁₇FN₄O

Molecular Weight

312.34 g/mol

InChI Key

NUMKWGDDRWJQMY-UHFFFAOYSA-N

FDA UNII

G694G740ZP

1 2D Structure

Lurosetron

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-fluoro-5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydropyrido[4,3-b]indol-1-one

2.1.2 InChI

InChI=1S/C17H17FN4O/c1-10-13(20-9-19-10)8-22-7-6-14-15(17(22)23)11-4-3-5-12(18)16(11)21(14)2/h3-5,9H,6-8H2,1-2H3,(H,19,20)

2.1.3 InChI Key

NUMKWGDDRWJQMY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(N=CN1)CN2CCC3=C(C2=O)C4=C(N3C)C(=CC=C4)F

2.2 Other Identifiers

2.2.1 UNII

G694G740ZP

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 128486-54-4

2. Gr-87442

3. G694g740zp

4. 6-fluoro-5-methyl-2-[(5-methyl-1h-imidazol-4-yl)methyl]-3,4-dihydropyrido[4,3-b]indol-1-one

5. Lurosetron [inn:ban]

6. Unii-g694g740zp

7. Lurosetron [inn]

8. Schembl788289

9. Chembl2105137

10. Dtxsid30155911

11. Q27882160

12. 1h-pyrido(4,3-b)indol-1-one, 6-fluoro-2,3,4,5-tetrahydro-5-methyl-2-((5-methyl-1h-imidazol-4-yl)methyl)-

13. 6-fluoro-2,3,4,5-tetrahydro-5-methyl-2-((5-methylimidazol-4-yl)methyl)-1h-pyrido(4,3-b)indol-1-one

14. 6-fluoro-2,3,4,5-tetrahydro-5-methyl-2-[(5-methyl -1h-imidazol-4-yl)methyl]-1h-pyrido[4,3-b]indol-1-one

15. 6-fluoro-2,3,4,5-tetrahydro-5-methyl-2-[(5-methyl-1h-imidazol -4-yl)methyl]-1h-pyrido[4,3-b]indol-1-one

16. 6-fluoro-2,3,4,5-tetrahydro-5-methyl-2-[(5-methyl-1h-imidazol-4-yl) Methyl]-1h-pyrido[4,3-b]indol-1-one

17. 6-fluoro-2,3,4,5-tetrahydro-5-methyl-2-[(5-methyl-1h-imidazol-4-yl)methyl]-1h-pyrido[4,3-b]indol-1-one

18. 6-fluoro2,3,4,5-tetrahydro-5-methyl-2-[(5-methyl-1h-imidazol-4-yl)methyl]-1h-pyrido[4,3-b]indol-1-one

2.4 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₇FN₄O
Molecular Weight	312.34 g/mol
XLogP3	1.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	312.13863934 g/mol
Monoisotopic Mass	312.13863934 g/mol
Topological Polar Surface Area	53.9 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	476
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1