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

C23H22N6O2 — CID 2715733

IUPAC2-(4-oxoquinazolin-3-yl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
SMILESO=C(Cn1cnc2ccccc2c1=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C23H22N6O2/c30-21(14-28-15-24-19-7-4-3-6-18(19)23(28)31)25-17-11-9-16(10-12-17)22-27-26-20-8-2-1-5-13-29(20)22/h3-4,6-7,9-12,15H,1-2,5,8,13-14H2,(H,25,30)
InChIKeyCKRZPIPTCGGBDJ-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.02
Rot. Bonds4

About 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

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 (PubChem CID 2715733) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(4-oxoquinazolin-3-yl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
PubChem CID2715733
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name2-(4-oxoquinazolin-3-yl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
SMILESO=C(Cn1cnc2ccccc2c1=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C23H22N6O2/c30-21(14-28-15-24-19-7-4-3-6-18(19)23(28)31)25-17-11-9-16(10-12-17)22-27-26-20-8-2-1-5-13-29(20)22/h3-4,6-7,9-12,15H,1-2,5,8,13-14H2,(H,25,30)
InChIKeyCKRZPIPTCGGBDJ-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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Cn1cnc2ccccc2c1=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1.
What is the InChIKey of 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?
The InChIKey is CKRZPIPTCGGBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2/c30-21(14-28-15-24-19-7-4-3-6-18(19)23(28)31)25-17-11-9-16(10-12-17)22-27-26-20-8-2-1-5-13-29(20)22/h3-4,6-7,9-12,15H,1-2,5,8,13-14H2,(H,25,30).
What are the key properties of 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?
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 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-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide is sourced from PubChem (CID 2715733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).