10-methyl-4,7,8,10a-tetrahydro-3H-pyrido[1,2-a]azepin-6-one

C11H15NO — CID 135034558

IUPAC10-methyl-4,7,8,10a-tetrahydro-3H-pyrido[1,2-a]azepin-6-one
SMILESCC1=CCCC(=O)N2CCC=CC12
InChIInChI=1S/C11H15NO/c1-9-5-4-7-11(13)12-8-3-2-6-10(9)12/h2,5-6,10H,3-4,7-8H2,1H3
InChIKeyWONJUYYQNRMCID-UHFFFAOYSA-N
MW177.25 g/mol
LogP1.88
Rot. Bonds

About 10-methyl-4,7,8,10a-tetrahydro-3H-pyrido[1,2-a]azepin-6-one

10-methyl-4,7,8,10a-tetrahydro-3H-pyrido[1,2-a]azepin-6-one (PubChem CID 135034558) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 10-methyl-4,7,8,10a-tetrahydro-3H-pyrido[1,2-a]azepin-6-one.

Molecular Properties

Compound Name10-methyl-4,7,8,10a-tetrahydro-3H-pyrido[1,2-a]azepin-6-one
PubChem CID135034558
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name10-methyl-4,7,8,10a-tetrahydro-3H-pyrido[1,2-a]azepin-6-one
SMILESCC1=CCCC(=O)N2CCC=CC12
InChIInChI=1S/C11H15NO/c1-9-5-4-7-11(13)12-8-3-2-6-10(9)12/h2,5-6,10H,3-4,7-8H2,1H3
InChIKeyWONJUYYQNRMCID-UHFFFAOYSA-N
XLogP1.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 10-methyl-4,7,8,10a-tetrahydro-3H-pyrido[1,2-a]azepin-6-one?
The IUPAC name of 10-methyl-4,7,8,10a-tetrahydro-3H-pyrido[1,2-a]azepin-6-one (CID 135034558) is 10-methyl-4,7,8,10a-tetrahydro-3H-pyrido[1,2-a]azepin-6-one.
What is the SMILES notation for 10-methyl-4,7,8,10a-tetrahydro-3H-pyrido[1,2-a]azepin-6-one?
The canonical SMILES for 10-methyl-4,7,8,10a-tetrahydro-3H-pyrido[1,2-a]azepin-6-one is CC1=CCCC(=O)N2CCC=CC12.
What is the InChIKey of 10-methyl-4,7,8,10a-tetrahydro-3H-pyrido[1,2-a]azepin-6-one?
The InChIKey is WONJUYYQNRMCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO/c1-9-5-4-7-11(13)12-8-3-2-6-10(9)12/h2,5-6,10H,3-4,7-8H2,1H3.
What are the key properties of 10-methyl-4,7,8,10a-tetrahydro-3H-pyrido[1,2-a]azepin-6-one?
10-methyl-4,7,8,10a-tetrahydro-3H-pyrido[1,2-a]azepin-6-one has a molecular weight of 177.25 g/mol, XLogP of 1.88, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-4,7,8,10a-tetrahydro-3H-pyrido[1,2-a]azepin-6-one is sourced from PubChem (CID 135034558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).