2-(4-oxoquinazolin-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide

C23H22N6O2 — CID 2579882

IUPAC2-(4-oxoquinazolin-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
SMILESO=C(Cn1cnc2ccccc2c1=O)Nc1cccc(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C23H22N6O2/c30-21(14-28-15-24-19-10-4-3-9-18(19)23(28)31)25-17-8-6-7-16(13-17)22-27-26-20-11-2-1-5-12-29(20)22/h3-4,6-10,13,15H,1-2,5,11-12,14H2,(H,25,30)
InChIKeyRRTPLLBHZSFUMG-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.02
Rot. Bonds4

About 2-(4-oxoquinazolin-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide

2-(4-oxoquinazolin-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide (PubChem CID 2579882) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 2-(4-oxoquinazolin-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-oxoquinazolin-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
PubChem CID2579882
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name2-(4-oxoquinazolin-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
SMILESO=C(Cn1cnc2ccccc2c1=O)Nc1cccc(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C23H22N6O2/c30-21(14-28-15-24-19-10-4-3-9-18(19)23(28)31)25-17-8-6-7-16(13-17)22-27-26-20-11-2-1-5-12-29(20)22/h3-4,6-10,13,15H,1-2,5,11-12,14H2,(H,25,30)
InChIKeyRRTPLLBHZSFUMG-UHFFFAOYSA-N
XLogP3.02
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 2540336
2-(4-oxo-3H-phthalazin-1-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 2595061
N-(3,5-dimethylphenyl)-3-[4-(2-methylpropyl)-5-oxo-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
CID 16010755
2-Fluoro-N-(3-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-A]pyridin-3-YL}phenyl)benzamide
CID 91889093
2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 2110251
2-(4-oxo-3H-phthalazin-1-yl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 2440088
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 2523478
2-(4-oxoquinazolin-3-yl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 2715733
3-(Dimethylamino)-N-(3-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-A]pyridin-3-YL}phenyl)benzamide
CID 91889101
7-fluoro-1-methyl-2-oxo-N-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-4,5-dihydro-3H-1-benzazepine-8-carboxamide
CID 156093965
7-fluoro-2-oxo-N-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-1,3,4,5-tetrahydro-1-benzazepine-8-carboxamide
CID 156108389
3-(trans-2-((cyclopropyl-methyl)amino)cyclo-propyl)-N-(3-(6,7,8,9-tetrahydro-5H-[1,2,4] triazolo[4,3-a]azepin-3-yl)phenyl)-benzamide trifluoroacetate
CID 118304080

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxoquinazolin-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
The IUPAC name of 2-(4-oxoquinazolin-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide (CID 2579882) is 2-(4-oxoquinazolin-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide.
What is the SMILES notation for 2-(4-oxoquinazolin-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
The canonical SMILES for 2-(4-oxoquinazolin-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide is O=C(Cn1cnc2ccccc2c1=O)Nc1cccc(-c2nnc3n2CCCCC3)c1.
What is the InChIKey of 2-(4-oxoquinazolin-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
The InChIKey is RRTPLLBHZSFUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2/c30-21(14-28-15-24-19-10-4-3-9-18(19)23(28)31)25-17-8-6-7-16(13-17)22-27-26-20-11-2-1-5-12-29(20)22/h3-4,6-10,13,15H,1-2,5,11-12,14H2,(H,25,30).
What are the key properties of 2-(4-oxoquinazolin-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
2-(4-oxoquinazolin-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide has a molecular weight of 414.47 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxoquinazolin-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide is sourced from PubChem (CID 2579882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).