2-methylsulfonyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide

C16H19N3O4S — CID 6620155

IUPAC2-methylsulfonyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide
SMILESCS(=O)(=O)CC(=O)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3
InChIInChI=1S/C16H19N3O4S/c1-24(22,23)10-15(20)17-11-6-7-13-12(9-11)16(21)19-8-4-2-3-5-14(19)18-13/h6-7,9H,2-5,8,10H2,1H3,(H,17,20)
InChIKeyJACDQAPWOLHFJG-UHFFFAOYSA-N
MW349.41 g/mol
LogP1.11
Rot. Bonds3

About 2-methylsulfonyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide

2-methylsulfonyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide (PubChem CID 6620155) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is 2-methylsulfonyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide.

Molecular Properties

Compound Name2-methylsulfonyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide
PubChem CID6620155
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name2-methylsulfonyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide
SMILESCS(=O)(=O)CC(=O)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3
InChIInChI=1S/C16H19N3O4S/c1-24(22,23)10-15(20)17-11-6-7-13-12(9-11)16(21)19-8-4-2-3-5-14(19)18-13/h6-7,9H,2-5,8,10H2,1H3,(H,17,20)
InChIKeyJACDQAPWOLHFJG-UHFFFAOYSA-N
XLogP1.11
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-methylsulfonyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide with MolForge

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Related Compounds

2-methoxy-N-(12-oxo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazolin-2-yl)acetamide
CID 6620413
N-(1,1-dioxothiolan-3-yl)-N-methyl-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135697578
N-(3-methyl-1,1-dioxothiolan-3-yl)-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135735442
N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]propane-1-sulfonamide
CID 60197515
N-(3-Benzyl-2-cyclopropyl-4-oxo-3,4-dihydro-quinazolin-6-yl)-propionamide
CID 648444
2-(3-Ethyl-4-oxo-3,4-dihydro-quinazolin-2-ylsulfanyl)-N-phenyl-acetamide
CID 865153
12-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 2548581
N-(4-Acetylamino-phenyl)-2-(3-butyl-4-oxo-3,4-dihydro-quinazolin-2-ylsulfanyl)-acetamide
CID 3147374
3,5-Dimethyl-N-{12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-B]quinazolin-2-YL}piperidine-1-carbothioamide
CID 3280905
N-(12-oxo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazolin-2-yl)piperidine-1-carbothioamide
CID 4069302
N-[3-(dipropylamino)propyl]-N'-(12-oxo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazolin-2-yl)thiourea
CID 4069430
2-Methyl-N-{12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-B]quinazolin-2-YL}piperidine-1-carbothioamide
CID 4069443

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide?
The IUPAC name of 2-methylsulfonyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide (CID 6620155) is 2-methylsulfonyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide.
What is the SMILES notation for 2-methylsulfonyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide?
The canonical SMILES for 2-methylsulfonyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide is CS(=O)(=O)CC(=O)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3.
What is the InChIKey of 2-methylsulfonyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide?
The InChIKey is JACDQAPWOLHFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-24(22,23)10-15(20)17-11-6-7-13-12(9-11)16(21)19-8-4-2-3-5-14(19)18-13/h6-7,9H,2-5,8,10H2,1H3,(H,17,20).
What are the key properties of 2-methylsulfonyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide?
2-methylsulfonyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide has a molecular weight of 349.41 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide is sourced from PubChem (CID 6620155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).