4-[(3S)-3-aminoazepane-1-carbonyl]-1-methylquinolin-2-one

C17H21N3O2 — CID 96574654

IUPAC4-[(3S)-3-aminoazepane-1-carbonyl]-1-methylquinolin-2-one
SMILESCn1c(=O)cc(C(=O)N2CCCC[C@H](N)C2)c2ccccc21
InChIInChI=1S/C17H21N3O2/c1-19-15-8-3-2-7-13(15)14(10-16(19)21)17(22)20-9-5-4-6-12(18)11-20/h2-3,7-8,10,12H,4-6,9,11,18H2,1H3/t12-/m0/s1
InChIKeyOOBULCZDXFOWQN-LBPRGKRZSA-N
MW299.37 g/mol
LogP1.49
Rot. Bonds1

About 4-[(3S)-3-aminoazepane-1-carbonyl]-1-methylquinolin-2-one

4-[(3S)-3-aminoazepane-1-carbonyl]-1-methylquinolin-2-one (PubChem CID 96574654) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-[(3S)-3-aminoazepane-1-carbonyl]-1-methylquinolin-2-one.

Molecular Properties

Compound Name4-[(3S)-3-aminoazepane-1-carbonyl]-1-methylquinolin-2-one
PubChem CID96574654
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name4-[(3S)-3-aminoazepane-1-carbonyl]-1-methylquinolin-2-one
SMILESCn1c(=O)cc(C(=O)N2CCCC[C@H](N)C2)c2ccccc21
InChIInChI=1S/C17H21N3O2/c1-19-15-8-3-2-7-13(15)14(10-16(19)21)17(22)20-9-5-4-6-12(18)11-20/h2-3,7-8,10,12H,4-6,9,11,18H2,1H3/t12-/m0/s1
InChIKeyOOBULCZDXFOWQN-LBPRGKRZSA-N
XLogP1.49
TPSA68.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-methyl-2-oxoquinoline-4-carbonyl)-N-(5-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 55809832
N-(5-bromo-2-pyridinyl)-1-(1-methyl-2-oxoquinoline-4-carbonyl)piperidine-3-carboxamide
CID 55931134
(2R)-1-(1-methyl-2-oxoquinoline-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 119370801
N,N-diethyl-2-[4-(1-methyl-2-oxoquinoline-4-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 55829907
4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1-methylquinolin-2-one
CID 110694493
2-[4-(1-methyl-2-oxoquinoline-4-carbonyl)piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 55759278
4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1-methylquinolin-2-one
CID 120809193
1-methyl-4-(3-pyridin-3-ylazetidine-1-carbonyl)quinolin-2-one
CID 56916686
N-cycloheptyl-1-methyl-2-oxoquinoline-4-carboxamide
CID 110694501
1-(1-methyl-2-oxoquinoline-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119135760
N-[1-(1-methyl-2-oxoquinoline-4-carbonyl)piperidin-4-yl]benzenesulfonamide
CID 55790694
2-(3-aminopiperidine-1-carbonyl)benzoic acid
CID 61403703

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-aminoazepane-1-carbonyl]-1-methylquinolin-2-one?
The IUPAC name of 4-[(3S)-3-aminoazepane-1-carbonyl]-1-methylquinolin-2-one (CID 96574654) is 4-[(3S)-3-aminoazepane-1-carbonyl]-1-methylquinolin-2-one.
What is the SMILES notation for 4-[(3S)-3-aminoazepane-1-carbonyl]-1-methylquinolin-2-one?
The canonical SMILES for 4-[(3S)-3-aminoazepane-1-carbonyl]-1-methylquinolin-2-one is Cn1c(=O)cc(C(=O)N2CCCC[C@H](N)C2)c2ccccc21.
What is the InChIKey of 4-[(3S)-3-aminoazepane-1-carbonyl]-1-methylquinolin-2-one?
The InChIKey is OOBULCZDXFOWQN-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-19-15-8-3-2-7-13(15)14(10-16(19)21)17(22)20-9-5-4-6-12(18)11-20/h2-3,7-8,10,12H,4-6,9,11,18H2,1H3/t12-/m0/s1.
What are the key properties of 4-[(3S)-3-aminoazepane-1-carbonyl]-1-methylquinolin-2-one?
4-[(3S)-3-aminoazepane-1-carbonyl]-1-methylquinolin-2-one has a molecular weight of 299.37 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-aminoazepane-1-carbonyl]-1-methylquinolin-2-one is sourced from PubChem (CID 96574654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).