12-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide

C24H26N4O4S — CID 2548581

IUPAC12-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C24H26N4O4S/c29-23(25-18-8-10-19(11-9-18)33(31,32)27-13-4-5-14-27)17-7-12-20-21(16-17)26-22-6-2-1-3-15-28(22)24(20)30/h7-12,16H,1-6,13-15H2,(H,25,29)
InChIKeyIGROVXMBXJUHQL-UHFFFAOYSA-N
MW466.56 g/mol
LogP3.16
Rot. Bonds4

About 12-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide

12-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide (PubChem CID 2548581) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is 12-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound Name12-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
PubChem CID2548581
Molecular FormulaC24H26N4O4S
Molecular Weight466.56 g/mol
Exact Mass466.17
IUPAC Name12-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C24H26N4O4S/c29-23(25-18-8-10-19(11-9-18)33(31,32)27-13-4-5-14-27)17-7-12-20-21(16-17)26-22-6-2-1-3-15-28(22)24(20)30/h7-12,16H,1-6,13-15H2,(H,25,29)
InChIKeyIGROVXMBXJUHQL-UHFFFAOYSA-N
XLogP3.16
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 12-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The IUPAC name of 12-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide (CID 2548581) is 12-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide.
What is the SMILES notation for 12-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The canonical SMILES for 12-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide is O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc2c(=O)n3c(nc2c1)CCCCC3.
What is the InChIKey of 12-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The InChIKey is IGROVXMBXJUHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S/c29-23(25-18-8-10-19(11-9-18)33(31,32)27-13-4-5-14-27)17-7-12-20-21(16-17)26-22-6-2-1-3-15-28(22)24(20)30/h7-12,16H,1-6,13-15H2,(H,25,29).
What are the key properties of 12-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
12-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide has a molecular weight of 466.56 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 2548581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).