12-oxo-N-(3-piperidin-1-ylsulfonylphenyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide

C25H28N4O4S — CID 5111869

IUPAC12-oxo-N-(3-piperidin-1-ylsulfonylphenyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
SMILESO=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C25H28N4O4S/c30-24(26-19-8-7-9-20(17-19)34(32,33)28-13-4-2-5-14-28)18-11-12-21-22(16-18)27-23-10-3-1-6-15-29(23)25(21)31/h7-9,11-12,16-17H,1-6,10,13-15H2,(H,26,30)
InChIKeyQQTONGVNGURMFE-UHFFFAOYSA-N
MW480.59 g/mol
LogP3.55
Rot. Bonds4

About 12-oxo-N-(3-piperidin-1-ylsulfonylphenyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide

12-oxo-N-(3-piperidin-1-ylsulfonylphenyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide (PubChem CID 5111869) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is 12-oxo-N-(3-piperidin-1-ylsulfonylphenyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound Name12-oxo-N-(3-piperidin-1-ylsulfonylphenyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
PubChem CID5111869
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC Name12-oxo-N-(3-piperidin-1-ylsulfonylphenyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
SMILESO=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C25H28N4O4S/c30-24(26-19-8-7-9-20(17-19)34(32,33)28-13-4-2-5-14-28)18-11-12-21-22(16-18)27-23-10-3-1-6-15-29(23)25(21)31/h7-9,11-12,16-17H,1-6,10,13-15H2,(H,26,30)
InChIKeyQQTONGVNGURMFE-UHFFFAOYSA-N
XLogP3.55
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 12-oxo-N-(3-piperidin-1-ylsulfonylphenyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide 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 12-oxo-N-(3-piperidin-1-ylsulfonylphenyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The IUPAC name of 12-oxo-N-(3-piperidin-1-ylsulfonylphenyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide (CID 5111869) is 12-oxo-N-(3-piperidin-1-ylsulfonylphenyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide.
What is the SMILES notation for 12-oxo-N-(3-piperidin-1-ylsulfonylphenyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The canonical SMILES for 12-oxo-N-(3-piperidin-1-ylsulfonylphenyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide is O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc2c(=O)n3c(nc2c1)CCCCC3.
What is the InChIKey of 12-oxo-N-(3-piperidin-1-ylsulfonylphenyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The InChIKey is QQTONGVNGURMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S/c30-24(26-19-8-7-9-20(17-19)34(32,33)28-13-4-2-5-14-28)18-11-12-21-22(16-18)27-23-10-3-1-6-15-29(23)25(21)31/h7-9,11-12,16-17H,1-6,10,13-15H2,(H,26,30).
What are the key properties of 12-oxo-N-(3-piperidin-1-ylsulfonylphenyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
12-oxo-N-(3-piperidin-1-ylsulfonylphenyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide has a molecular weight of 480.59 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-oxo-N-(3-piperidin-1-ylsulfonylphenyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 5111869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).