(6S)-1-cyclohexyl-6-(methylamino)-5,6-dihydro-2H-azepin-7-one

C13H22N2O — CID 71094755

IUPAC(6S)-1-cyclohexyl-6-(methylamino)-5,6-dihydro-2H-azepin-7-one
SMILESCN[C@H]1CC=CCN(C2CCCCC2)C1=O
InChIInChI=1S/C13H22N2O/c1-14-12-9-5-6-10-15(13(12)16)11-7-3-2-4-8-11/h5-6,11-12,14H,2-4,7-10H2,1H3/t12-/m0/s1
InChIKeyBFOQAXVDUZQPLJ-LBPRGKRZSA-N
MW222.33 g/mol
LogP1.70
Rot. Bonds2

About (6S)-1-cyclohexyl-6-(methylamino)-5,6-dihydro-2H-azepin-7-one

(6S)-1-cyclohexyl-6-(methylamino)-5,6-dihydro-2H-azepin-7-one (PubChem CID 71094755) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is (6S)-1-cyclohexyl-6-(methylamino)-5,6-dihydro-2H-azepin-7-one.

Molecular Properties

Compound Name(6S)-1-cyclohexyl-6-(methylamino)-5,6-dihydro-2H-azepin-7-one
PubChem CID71094755
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name(6S)-1-cyclohexyl-6-(methylamino)-5,6-dihydro-2H-azepin-7-one
SMILESCN[C@H]1CC=CCN(C2CCCCC2)C1=O
InChIInChI=1S/C13H22N2O/c1-14-12-9-5-6-10-15(13(12)16)11-7-3-2-4-8-11/h5-6,11-12,14H,2-4,7-10H2,1H3/t12-/m0/s1
InChIKeyBFOQAXVDUZQPLJ-LBPRGKRZSA-N
XLogP1.70
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-1-cyclohexyl-6-(methylamino)-5,6-dihydro-2H-azepin-7-one?
The IUPAC name of (6S)-1-cyclohexyl-6-(methylamino)-5,6-dihydro-2H-azepin-7-one (CID 71094755) is (6S)-1-cyclohexyl-6-(methylamino)-5,6-dihydro-2H-azepin-7-one.
What is the SMILES notation for (6S)-1-cyclohexyl-6-(methylamino)-5,6-dihydro-2H-azepin-7-one?
The canonical SMILES for (6S)-1-cyclohexyl-6-(methylamino)-5,6-dihydro-2H-azepin-7-one is CN[C@H]1CC=CCN(C2CCCCC2)C1=O.
What is the InChIKey of (6S)-1-cyclohexyl-6-(methylamino)-5,6-dihydro-2H-azepin-7-one?
The InChIKey is BFOQAXVDUZQPLJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H22N2O/c1-14-12-9-5-6-10-15(13(12)16)11-7-3-2-4-8-11/h5-6,11-12,14H,2-4,7-10H2,1H3/t12-/m0/s1.
What are the key properties of (6S)-1-cyclohexyl-6-(methylamino)-5,6-dihydro-2H-azepin-7-one?
(6S)-1-cyclohexyl-6-(methylamino)-5,6-dihydro-2H-azepin-7-one has a molecular weight of 222.33 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-cyclohexyl-6-(methylamino)-5,6-dihydro-2H-azepin-7-one is sourced from PubChem (CID 71094755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).