1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

17-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),7,9,11,15,17-heptaen-3-one

2.1.2 InChI

InChI=1S/C17H12ClNO2/c1-19-9-13-11-4-2-3-5-14(11)21-15-7-6-10(18)8-12(15)16(13)17(19)20/h2-8H,9H2,1H3

2.1.3 InChI Key

KXKUDCTZEMWVDQ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1CC2=C(C1=O)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1012884-46-6

2. 11-chloro-2,3-dihydro-2-methyl-1h-dibenz[2,3:6,7]oxepino[4,5-c]pyrrol-1-one

3. 17-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),7,9,11,15,17-heptaen-3-one

4. 11-chloro-2,3-dihydro-2-methyl-1h- Dibenz[2,3:6,7]oxepino[4,5-c]pyrrol-1-one

5. 1h-dibenz[2,3:6,7]oxepino[4,5-c]pyrrol-1-one, 11-chloro-2,3-dihydro-2-methyl-

6. Schembl3152103

7. Dtxsid20438689

8. Bcp10013

9. Cs-m0228

10. Mfcd15145473

11. Zinc34126533

12. Akos016004062

13. Ac-26427

14. As-10031

15. Db-058588

16. Ft-0701646

17. 884d466

18. 11 -chloro-2-methyl-2,3 -dihydro-1h-dibenzo [2,3:6,7]oxepino[4,5-c]pyrrol-1-one

19. 11-chloro-2-methyl-2,3-dihydro-1h-dibenzo [2,3:6,7] Oxepino [4,5-c]pyrrol-1-one

20. 11-chloro-2-methyl-2,3-dihydro-1h-dibenzo [2,3:6,7]oxepino[4,5-c]pyrrol-1-one

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₂ClNO₂
Molecular Weight	297.7 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	297.0556563 g/mol
Monoisotopic Mass	297.0556563 g/mol
Topological Polar Surface Area	29.5 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	489
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

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CAS 1012884-46-6