7-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-5H-benzo[b][1,4]benzoxazepin-6-one

C29H19ClN6O2 — CID 175790170

IUPAC7-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESCN(c1cccc(-c2cccc3c2C(=O)Nc2ccccc2O3)c1)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C29H19ClN6O2/c1-35(27-21-13-12-18(30)15-23(21)36-16-31-34-29(36)33-27)19-7-4-6-17(14-19)20-8-5-11-25-26(20)28(37)32-22-9-2-3-10-24(22)38-25/h2-16H,1H3,(H,32,37)
InChIKeyFBEIPWSYGSXFCT-UHFFFAOYSA-N
MW518.96 g/mol
LogP6.72
Rot. Bonds3

About 7-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-5H-benzo[b][1,4]benzoxazepin-6-one

7-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-5H-benzo[b][1,4]benzoxazepin-6-one (PubChem CID 175790170) has the molecular formula C29H19ClN6O2 and a molecular weight of 518.96 g/mol. Its IUPAC name is 7-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-5H-benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name7-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-5H-benzo[b][1,4]benzoxazepin-6-one
PubChem CID175790170
Molecular FormulaC29H19ClN6O2
Molecular Weight518.96 g/mol
Exact Mass518.13
IUPAC Name7-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESCN(c1cccc(-c2cccc3c2C(=O)Nc2ccccc2O3)c1)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C29H19ClN6O2/c1-35(27-21-13-12-18(30)15-23(21)36-16-31-34-29(36)33-27)19-7-4-6-17(14-19)20-8-5-11-25-26(20)28(37)32-22-9-2-3-10-24(22)38-25/h2-16H,1H3,(H,32,37)
InChIKeyFBEIPWSYGSXFCT-UHFFFAOYSA-N
XLogP6.72
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.96
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-5H-benzo[b][1,4]benzoxazepin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-5H-benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 7-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-5H-benzo[b][1,4]benzoxazepin-6-one (CID 175790170) is 7-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-5H-benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 7-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-5H-benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 7-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-5H-benzo[b][1,4]benzoxazepin-6-one is CN(c1cccc(-c2cccc3c2C(=O)Nc2ccccc2O3)c1)c1nc2nncn2c2cc(Cl)ccc12.
What is the InChIKey of 7-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-5H-benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is FBEIPWSYGSXFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19ClN6O2/c1-35(27-21-13-12-18(30)15-23(21)36-16-31-34-29(36)33-27)19-7-4-6-17(14-19)20-8-5-11-25-26(20)28(37)32-22-9-2-3-10-24(22)38-25/h2-16H,1H3,(H,32,37).
What are the key properties of 7-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-5H-benzo[b][1,4]benzoxazepin-6-one?
7-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-5H-benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 518.96 g/mol, XLogP of 6.72, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-5H-benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 175790170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).