9-[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 156536326

IUPAC9-[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(-c2ccc3c(c2)Oc2ccccc2NC3=O)c1)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C29H19ClN6O2/c1-35(27-21-12-10-19(30)15-24(21)36-16-31-34-29(36)33-27)20-6-4-5-17(13-20)18-9-11-22-26(14-18)38-25-8-3-2-7-23(25)32-28(22)37/h2-16H,1H3,(H,32,37)
InChIKeyXMMQPHODPGCPII-UHFFFAOYSA-N
MW518.96 g/mol
LogP6.72
Rot. Bonds3

About 9-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-5H-benzo[b][1,4]benzoxazepin-6-one

9-[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 156536326) has the molecular formula C29H19ClN6O2 and a molecular weight of 518.96 g/mol. Its IUPAC name is 9-[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 Name9-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-5H-benzo[b][1,4]benzoxazepin-6-one
PubChem CID156536326
Molecular FormulaC29H19ClN6O2
Molecular Weight518.96 g/mol
Exact Mass518.13
IUPAC Name9-[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(-c2ccc3c(c2)Oc2ccccc2NC3=O)c1)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C29H19ClN6O2/c1-35(27-21-12-10-19(30)15-24(21)36-16-31-34-29(36)33-27)20-6-4-5-17(13-20)18-9-11-22-26(14-18)38-25-8-3-2-7-23(25)32-28(22)37/h2-16H,1H3,(H,32,37)
InChIKeyXMMQPHODPGCPII-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

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Frequently Asked Questions

What is the IUPAC name of 9-[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 9-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-5H-benzo[b][1,4]benzoxazepin-6-one (CID 156536326) is 9-[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 9-[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 9-[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(-c2ccc3c(c2)Oc2ccccc2NC3=O)c1)c1nc2nncn2c2cc(Cl)ccc12.
What is the InChIKey of 9-[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 XMMQPHODPGCPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19ClN6O2/c1-35(27-21-12-10-19(30)15-24(21)36-16-31-34-29(36)33-27)20-6-4-5-17(13-20)18-9-11-22-26(14-18)38-25-8-3-2-7-23(25)32-28(22)37/h2-16H,1H3,(H,32,37).
What are the key properties of 9-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-5H-benzo[b][1,4]benzoxazepin-6-one?
9-[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 9-[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 156536326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).