[(2R,3S)-2-methyl-2,3,4,7-tetrahydro-1H-azepin-3-yl]-piperidin-1-ylmethanone

C13H22N2O — CID 92583172

IUPAC[(2R,3S)-2-methyl-2,3,4,7-tetrahydro-1H-azepin-3-yl]-piperidin-1-ylmethanone
SMILESC[C@H]1NCC=CC[C@@H]1C(=O)N1CCCCC1
InChIInChI=1S/C13H22N2O/c1-11-12(7-3-4-8-14-11)13(16)15-9-5-2-6-10-15/h3-4,11-12,14H,2,5-10H2,1H3/t11-,12+/m1/s1
InChIKeyBPVZHDDIKNHAQP-NEPJUHHUSA-N
MW222.33 g/mol
LogP1.55
Rot. Bonds1

About [(2R,3S)-2-methyl-2,3,4,7-tetrahydro-1H-azepin-3-yl]-piperidin-1-ylmethanone

[(2R,3S)-2-methyl-2,3,4,7-tetrahydro-1H-azepin-3-yl]-piperidin-1-ylmethanone (PubChem CID 92583172) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is [(2R,3S)-2-methyl-2,3,4,7-tetrahydro-1H-azepin-3-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(2R,3S)-2-methyl-2,3,4,7-tetrahydro-1H-azepin-3-yl]-piperidin-1-ylmethanone
PubChem CID92583172
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name[(2R,3S)-2-methyl-2,3,4,7-tetrahydro-1H-azepin-3-yl]-piperidin-1-ylmethanone
SMILESC[C@H]1NCC=CC[C@@H]1C(=O)N1CCCCC1
InChIInChI=1S/C13H22N2O/c1-11-12(7-3-4-8-14-11)13(16)15-9-5-2-6-10-15/h3-4,11-12,14H,2,5-10H2,1H3/t11-,12+/m1/s1
InChIKeyBPVZHDDIKNHAQP-NEPJUHHUSA-N
XLogP1.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,3S)-2-methyl-2,3,4,7-tetrahydro-1H-azepin-3-yl]-piperidin-1-ylmethanone 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

(1R,6S)-N-methyl-6-(piperidine-1-carbonyl)cyclohex-3-ene-1-carboxamide
CID 93083461
[(2R,3S)-2-methylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 97050947
[2-(azepane-1-carbonyl)cyclopropyl]-(azepan-1-yl)methanone
CID 109140675
(3-methylaziridin-2-yl)-pyrrolidin-1-ylmethanone
CID 15864838
(1S,6R)-6-(piperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 34173784
trans-(1R,2R)-2-(piperidine-1-carbonyl)cyclopropane-1-carboxylic acid
CID 93311543
2-(azocane-1-carbonyl)cyclopropane-1-carboxylic acid
CID 60792176
[2-(pyrrolidine-1-carbonyl)cyclopropyl]-pyrrolidin-1-ylmethanone
CID 109131791
(2-methylpyrrolidin-3-yl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 79388612
azetidin-1-yl-(2-methylcyclopropyl)methanone
CID 91990919
(1S,6R)-6-(4-methylpiperidine-1-carbonyl)cyclohex-3-ene-1-carboxylate
CID 7333962
(1R,6S)-N-(4-methoxyphenyl)-6-(piperidine-1-carbonyl)cyclohex-3-ene-1-carboxamide
CID 728952

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-methyl-2,3,4,7-tetrahydro-1H-azepin-3-yl]-piperidin-1-ylmethanone?
The IUPAC name of [(2R,3S)-2-methyl-2,3,4,7-tetrahydro-1H-azepin-3-yl]-piperidin-1-ylmethanone (CID 92583172) is [(2R,3S)-2-methyl-2,3,4,7-tetrahydro-1H-azepin-3-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(2R,3S)-2-methyl-2,3,4,7-tetrahydro-1H-azepin-3-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [(2R,3S)-2-methyl-2,3,4,7-tetrahydro-1H-azepin-3-yl]-piperidin-1-ylmethanone is C[C@H]1NCC=CC[C@@H]1C(=O)N1CCCCC1.
What is the InChIKey of [(2R,3S)-2-methyl-2,3,4,7-tetrahydro-1H-azepin-3-yl]-piperidin-1-ylmethanone?
The InChIKey is BPVZHDDIKNHAQP-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H22N2O/c1-11-12(7-3-4-8-14-11)13(16)15-9-5-2-6-10-15/h3-4,11-12,14H,2,5-10H2,1H3/t11-,12+/m1/s1.
What are the key properties of [(2R,3S)-2-methyl-2,3,4,7-tetrahydro-1H-azepin-3-yl]-piperidin-1-ylmethanone?
[(2R,3S)-2-methyl-2,3,4,7-tetrahydro-1H-azepin-3-yl]-piperidin-1-ylmethanone has a molecular weight of 222.33 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-methyl-2,3,4,7-tetrahydro-1H-azepin-3-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 92583172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).