NXP800

Synopsis, Chemistry

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Also known as: Npx800, 1693734-80-3, Npx809, Nxp800, Schembl16621389, Nxp-800

Molecular Formula

C₃₂H₃₂FN₅O₄

Molecular Weight

569.6 g/mol

InChI Key

UBALMDIKIGDHJW-UHFFFAOYSA-N

1 2D Structure

NXP800

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-2-[(4-ethylpiperazin-1-yl)methyl]quinoline-6-carboxamide

2.1.2 InChI

InChI=1S/C32H32FN5O4/c1-2-37-11-13-38(14-12-37)20-25-6-3-21-17-22(4-9-27(21)34-25)32(40)36-28-19-24(7-8-26(28)33)35-31(39)23-5-10-29-30(18-23)42-16-15-41-29/h3-10,17-19H,2,11-16,20H2,1H3,(H,35,39)(H,36,40)

2.1.3 InChI Key

UBALMDIKIGDHJW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCN1CCN(CC1)CC2=NC3=C(C=C2)C=C(C=C3)C(=O)NC4=C(C=CC(=C4)NC(=O)C5=CC6=C(C=C5)OCCO6)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Npx800

2. 1693734-80-3

3. Npx809

4. Nxp800

5. Schembl16621389

6. Nxp-800

7. Ex-a6036

8. Cct361814

9. Nsc840362

10. Nsc-840362

11. Hy-145927

12. Cs-0435291

2.3 Create Date

2016-02-23

3 Chemical and Physical Properties

Molecular Formula	C₃₂H₃₂FN₅O₄
Molecular Weight	569.6 g/mol
XLogP3	3.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Exact Mass	569.24383268 g/mol
Monoisotopic Mass	569.24383268 g/mol
Topological Polar Surface Area	96 Å²
Heavy Atom Count	42
Formal Charge	0
Complexity	919
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