(10aS)-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-6-one

C10H15NO — CID 11062740

IUPAC(10aS)-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-6-one
SMILESO=C1CCC=C[C@@H]2CCCCN12
InChIInChI=1S/C10H15NO/c12-10-7-2-1-5-9-6-3-4-8-11(9)10/h1,5,9H,2-4,6-8H2/t9-/m1/s1
InChIKeyYPHBCCMQFFPNPL-SECBINFHSA-N
MW165.24 g/mol
LogP1.72
Rot. Bonds

About (10aS)-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-6-one

(10aS)-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-6-one (PubChem CID 11062740) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is (10aS)-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-6-one.

Molecular Properties

Compound Name(10aS)-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-6-one
PubChem CID11062740
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name(10aS)-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-6-one
SMILESO=C1CCC=C[C@@H]2CCCCN12
InChIInChI=1S/C10H15NO/c12-10-7-2-1-5-9-6-3-4-8-11(9)10/h1,5,9H,2-4,6-8H2/t9-/m1/s1
InChIKeyYPHBCCMQFFPNPL-SECBINFHSA-N
XLogP1.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (10aS)-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-6-one with MolForge

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Related Compounds

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azane;1-cyclohexylpyrrolidin-2-one
CID 172723863
6-cyclohept-2-en-1-yl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
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2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
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Frequently Asked Questions

What is the IUPAC name of (10aS)-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-6-one?
The IUPAC name of (10aS)-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-6-one (CID 11062740) is (10aS)-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-6-one.
What is the SMILES notation for (10aS)-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-6-one?
The canonical SMILES for (10aS)-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-6-one is O=C1CCC=C[C@@H]2CCCCN12.
What is the InChIKey of (10aS)-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-6-one?
The InChIKey is YPHBCCMQFFPNPL-SECBINFHSA-N. The full InChI is InChI=1S/C10H15NO/c12-10-7-2-1-5-9-6-3-4-8-11(9)10/h1,5,9H,2-4,6-8H2/t9-/m1/s1.
What are the key properties of (10aS)-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-6-one?
(10aS)-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-6-one has a molecular weight of 165.24 g/mol, XLogP of 1.72, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (10aS)-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-6-one is sourced from PubChem (CID 11062740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).