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

C24H26N4O4S — CID 5186040

IUPAC12-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
SMILESO=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C24H26N4O4S/c29-23(25-18-7-6-8-19(16-18)33(31,32)27-12-4-5-13-27)17-10-11-20-21(15-17)26-22-9-2-1-3-14-28(22)24(20)30/h6-8,10-11,15-16H,1-5,9,12-14H2,(H,25,29)
InChIKeyGSKIXUQYMZPOMI-UHFFFAOYSA-N
MW466.56 g/mol
LogP3.16
Rot. Bonds4

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

12-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide (PubChem CID 5186040) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is 12-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound Name12-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
PubChem CID5186040
Molecular FormulaC24H26N4O4S
Molecular Weight466.56 g/mol
Exact Mass466.17
IUPAC Name12-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
SMILESO=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C24H26N4O4S/c29-23(25-18-7-6-8-19(16-18)33(31,32)27-12-4-5-13-27)17-10-11-20-21(15-17)26-22-9-2-1-3-14-28(22)24(20)30/h6-8,10-11,15-16H,1-5,9,12-14H2,(H,25,29)
InChIKeyGSKIXUQYMZPOMI-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

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

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Related Compounds

2-(methylsulfonyl)-N-(12-oxo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazolin-2-yl)acetamide
CID 6620155
3-(azepan-1-ylsulfonyl)-N-[2-(pyrrolidin-1-ylcarbonyl)phenyl]benzamide
CID 3242730
2-(4-oxo-3(4H)-quinazolinyl)-N-[4-(1-pyrrolidinylsulfonyl)phenyl]acetamide
CID 1259847
3-(4-oxo-3(4H)-quinazolinyl)-N-[4-(1-piperidinylsulfonyl)phenyl]propanamide
CID 1291315
3-(4-oxo-3(4H)-quinazolinyl)-N-[4-(1-pyrrolidinylsulfonyl)phenyl]propanamide
CID 1096313
N-(2,5-dimethylphenyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 2451099
12-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 2548581
N-(4-fluorophenyl)-12-oxo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
CID 2648481
N-(3-morpholin-4-ylsulfonylphenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 3552239
2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 3665589
2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 3942178
2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 4015643

Frequently Asked Questions

What is the IUPAC name of 12-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The IUPAC name of 12-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide (CID 5186040) is 12-oxo-N-(3-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-(3-pyrrolidin-1-ylsulfonylphenyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The canonical SMILES for 12-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide is O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc2c(=O)n3c(nc2c1)CCCCC3.
What is the InChIKey of 12-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The InChIKey is GSKIXUQYMZPOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S/c29-23(25-18-7-6-8-19(16-18)33(31,32)27-12-4-5-13-27)17-10-11-20-21(15-17)26-22-9-2-1-3-14-28(22)24(20)30/h6-8,10-11,15-16H,1-5,9,12-14H2,(H,25,29).
What are the key properties of 12-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
12-oxo-N-(3-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-(3-pyrrolidin-1-ylsulfonylphenyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 5186040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).