3-[[7-chloro-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one

C22H15ClN6O2 — CID 175738461

IUPAC3-[[7-chloro-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
SMILESCOc1ccc(-c2nc3c4cccc(Cl)c4nc(Nc4ccccnc4=O)n3n2)cc1
InChIInChI=1S/C22H15ClN6O2/c1-31-14-10-8-13(9-11-14)19-27-20-15-5-4-6-16(23)18(15)26-22(29(20)28-19)25-17-7-2-3-12-24-21(17)30/h2-12H,1H3,(H,24,25,26,30)
InChIKeyCBVCEXZNDZPZDE-UHFFFAOYSA-N
MW430.86 g/mol
LogP4.11
Rot. Bonds4

About 3-[[7-chloro-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one

3-[[7-chloro-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one (PubChem CID 175738461) has the molecular formula C22H15ClN6O2 and a molecular weight of 430.86 g/mol. Its IUPAC name is 3-[[7-chloro-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one.

Molecular Properties

Compound Name3-[[7-chloro-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
PubChem CID175738461
Molecular FormulaC22H15ClN6O2
Molecular Weight430.86 g/mol
Exact Mass430.09
IUPAC Name3-[[7-chloro-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
SMILESCOc1ccc(-c2nc3c4cccc(Cl)c4nc(Nc4ccccnc4=O)n3n2)cc1
InChIInChI=1S/C22H15ClN6O2/c1-31-14-10-8-13(9-11-14)19-27-20-15-5-4-6-16(23)18(15)26-22(29(20)28-19)25-17-7-2-3-12-24-21(17)30/h2-12H,1H3,(H,24,25,26,30)
InChIKeyCBVCEXZNDZPZDE-UHFFFAOYSA-N
XLogP4.11
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.86
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[8,9-dimethoxy-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
CID 175738375
3-[[2-(4-cyclopropyloxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
CID 175738265
3-[[9-fluoro-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
CID 175738519
3-[[2-(4-methoxyphenyl)-10-(oxan-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
CID 175738276
3-[[7-cyclopropyl-2-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
CID 175738403
3-[[2-[4-chloro-2-(difluoromethoxy)phenyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
CID 175738239
3-[[2-[5-chloro-2-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
CID 175738285
3-[[2-[1-(oxan-4-yl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
CID 175738540
8-chloro-N-(4-methoxyphenyl)quinolin-4-amine
CID 43833259
N-[(4-methoxyphenyl)methyl]-2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 20880342
benzyl (6R)-6-[[7-ethylsulfonyl-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-5-oxo-1,4-diazepane-1-carboxylate
CID 156637179
2-[[(2R)-2-[[7-bromo-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]propanoyl]amino]ethyl N-methylcarbamate
CID 163284722

Frequently Asked Questions

What is the IUPAC name of 3-[[7-chloro-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
The IUPAC name of 3-[[7-chloro-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one (CID 175738461) is 3-[[7-chloro-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one.
What is the SMILES notation for 3-[[7-chloro-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
The canonical SMILES for 3-[[7-chloro-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one is COc1ccc(-c2nc3c4cccc(Cl)c4nc(Nc4ccccnc4=O)n3n2)cc1.
What is the InChIKey of 3-[[7-chloro-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
The InChIKey is CBVCEXZNDZPZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN6O2/c1-31-14-10-8-13(9-11-14)19-27-20-15-5-4-6-16(23)18(15)26-22(29(20)28-19)25-17-7-2-3-12-24-21(17)30/h2-12H,1H3,(H,24,25,26,30).
What are the key properties of 3-[[7-chloro-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
3-[[7-chloro-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one has a molecular weight of 430.86 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-chloro-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one is sourced from PubChem (CID 175738461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).