1-[(3S)-3-(2-oxoazepan-1-yl)butyl]azepan-2-one

C16H28N2O2 — CID 139182076

IUPAC1-[(3S)-3-(2-oxoazepan-1-yl)butyl]azepan-2-one
SMILESC[C@@H](CCN1CCCCCC1=O)N1CCCCCC1=O
InChIInChI=1S/C16H28N2O2/c1-14(18-12-7-3-5-9-16(18)20)10-13-17-11-6-2-4-8-15(17)19/h14H,2-13H2,1H3/t14-/m0/s1
InChIKeySTGXTPOCRCBGAH-AWEZNQCLSA-N
MW280.41 g/mol
LogP2.57
Rot. Bonds4

About 1-[(3S)-3-(2-oxoazepan-1-yl)butyl]azepan-2-one

1-[(3S)-3-(2-oxoazepan-1-yl)butyl]azepan-2-one (PubChem CID 139182076) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 1-[(3S)-3-(2-oxoazepan-1-yl)butyl]azepan-2-one.

Molecular Properties

Compound Name1-[(3S)-3-(2-oxoazepan-1-yl)butyl]azepan-2-one
PubChem CID139182076
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name1-[(3S)-3-(2-oxoazepan-1-yl)butyl]azepan-2-one
SMILESC[C@@H](CCN1CCCCCC1=O)N1CCCCCC1=O
InChIInChI=1S/C16H28N2O2/c1-14(18-12-7-3-5-9-16(18)20)10-13-17-11-6-2-4-8-15(17)19/h14H,2-13H2,1H3/t14-/m0/s1
InChIKeySTGXTPOCRCBGAH-AWEZNQCLSA-N
XLogP2.57
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(3S)-3-(2-oxoazepan-1-yl)butyl]azepan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3,5,7,9-tetrakis(2-oxopyrrolidin-1-yl)decyl]pyrrolidin-2-one
CID 170898795
2-methyl-4-(2-oxopiperidin-1-yl)butanoic acid
CID 12842030
1-[(2S)-pentan-2-yl]pyrrolidin-2-one
CID 102393193
1-(3-hydroxy-3-methoxypropyl)azepan-2-one
CID 146591726
1-propan-2-ylazonan-2-one
CID 101216305
5-(2-oxopiperidin-1-yl)hexanoic acid
CID 82847597
1-(5-hydroxy-4-methylpentyl)piperidin-2-one
CID 106159311
1-[3-(propan-2-ylamino)propyl]azepan-2-one
CID 60695423
N-[6-(2-oxoazepan-1-yl)heptan-2-yl]acetamide
CID 134507504
1-(3-hydroxy-3-phenylpropyl)azocan-2-one
CID 116693124
1-(3,3-dimethylbutyl)azepan-2-one
CID 15031641
1-[(2R)-2-hydroxypropyl]azocan-2-one
CID 103935311

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(2-oxoazepan-1-yl)butyl]azepan-2-one?
The IUPAC name of 1-[(3S)-3-(2-oxoazepan-1-yl)butyl]azepan-2-one (CID 139182076) is 1-[(3S)-3-(2-oxoazepan-1-yl)butyl]azepan-2-one.
What is the SMILES notation for 1-[(3S)-3-(2-oxoazepan-1-yl)butyl]azepan-2-one?
The canonical SMILES for 1-[(3S)-3-(2-oxoazepan-1-yl)butyl]azepan-2-one is C[C@@H](CCN1CCCCCC1=O)N1CCCCCC1=O.
What is the InChIKey of 1-[(3S)-3-(2-oxoazepan-1-yl)butyl]azepan-2-one?
The InChIKey is STGXTPOCRCBGAH-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-14(18-12-7-3-5-9-16(18)20)10-13-17-11-6-2-4-8-15(17)19/h14H,2-13H2,1H3/t14-/m0/s1.
What are the key properties of 1-[(3S)-3-(2-oxoazepan-1-yl)butyl]azepan-2-one?
1-[(3S)-3-(2-oxoazepan-1-yl)butyl]azepan-2-one has a molecular weight of 280.41 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(2-oxoazepan-1-yl)butyl]azepan-2-one is sourced from PubChem (CID 139182076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).