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

C15H26N2O — CID 71093831

IUPAC(6S)-1-cyclohexyl-6-(propan-2-ylamino)-5,6-dihydro-2H-azepin-7-one
SMILESCC(C)N[C@H]1CC=CCN(C2CCCCC2)C1=O
InChIInChI=1S/C15H26N2O/c1-12(2)16-14-10-6-7-11-17(15(14)18)13-8-4-3-5-9-13/h6-7,12-14,16H,3-5,8-11H2,1-2H3/t14-/m0/s1
InChIKeyBBXAGKAJWDKJDY-AWEZNQCLSA-N
MW250.39 g/mol
LogP2.47
Rot. Bonds3

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

(6S)-1-cyclohexyl-6-(propan-2-ylamino)-5,6-dihydro-2H-azepin-7-one (PubChem CID 71093831) has the molecular formula C15H26N2O and a molecular weight of 250.39 g/mol. Its IUPAC name is (6S)-1-cyclohexyl-6-(propan-2-ylamino)-5,6-dihydro-2H-azepin-7-one.

Molecular Properties

Compound Name(6S)-1-cyclohexyl-6-(propan-2-ylamino)-5,6-dihydro-2H-azepin-7-one
PubChem CID71093831
Molecular FormulaC15H26N2O
Molecular Weight250.39 g/mol
Exact Mass250.20
IUPAC Name(6S)-1-cyclohexyl-6-(propan-2-ylamino)-5,6-dihydro-2H-azepin-7-one
SMILESCC(C)N[C@H]1CC=CCN(C2CCCCC2)C1=O
InChIInChI=1S/C15H26N2O/c1-12(2)16-14-10-6-7-11-17(15(14)18)13-8-4-3-5-9-13/h6-7,12-14,16H,3-5,8-11H2,1-2H3/t14-/m0/s1
InChIKeyBBXAGKAJWDKJDY-AWEZNQCLSA-N
XLogP2.47
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 52.47
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-(propan-2-ylamino)-5,6-dihydro-2H-azepin-7-one?
The IUPAC name of (6S)-1-cyclohexyl-6-(propan-2-ylamino)-5,6-dihydro-2H-azepin-7-one (CID 71093831) is (6S)-1-cyclohexyl-6-(propan-2-ylamino)-5,6-dihydro-2H-azepin-7-one.
What is the SMILES notation for (6S)-1-cyclohexyl-6-(propan-2-ylamino)-5,6-dihydro-2H-azepin-7-one?
The canonical SMILES for (6S)-1-cyclohexyl-6-(propan-2-ylamino)-5,6-dihydro-2H-azepin-7-one is CC(C)N[C@H]1CC=CCN(C2CCCCC2)C1=O.
What is the InChIKey of (6S)-1-cyclohexyl-6-(propan-2-ylamino)-5,6-dihydro-2H-azepin-7-one?
The InChIKey is BBXAGKAJWDKJDY-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H26N2O/c1-12(2)16-14-10-6-7-11-17(15(14)18)13-8-4-3-5-9-13/h6-7,12-14,16H,3-5,8-11H2,1-2H3/t14-/m0/s1.
What are the key properties of (6S)-1-cyclohexyl-6-(propan-2-ylamino)-5,6-dihydro-2H-azepin-7-one?
(6S)-1-cyclohexyl-6-(propan-2-ylamino)-5,6-dihydro-2H-azepin-7-one has a molecular weight of 250.39 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-cyclohexyl-6-(propan-2-ylamino)-5,6-dihydro-2H-azepin-7-one is sourced from PubChem (CID 71093831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).