7-methyl-1,4,5,9b-tetrahydroazirino[2,1-a][2]benzazepin-3-one

C12H13NO — CID 149469619

IUPAC7-methyl-1,4,5,9b-tetrahydroazirino[2,1-a][2]benzazepin-3-one
SMILESCc1ccc2c(c1)CCC(=O)N1CC21
InChIInChI=1S/C12H13NO/c1-8-2-4-10-9(6-8)3-5-12(14)13-7-11(10)13/h2,4,6,11H,3,5,7H2,1H3
InChIKeyZBCPBRZJFZDBFM-UHFFFAOYSA-N
MW187.24 g/mol
LogP1.82
Rot. Bonds

About 7-methyl-1,4,5,9b-tetrahydroazirino[2,1-a][2]benzazepin-3-one

7-methyl-1,4,5,9b-tetrahydroazirino[2,1-a][2]benzazepin-3-one (PubChem CID 149469619) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 7-methyl-1,4,5,9b-tetrahydroazirino[2,1-a][2]benzazepin-3-one.

Molecular Properties

Compound Name7-methyl-1,4,5,9b-tetrahydroazirino[2,1-a][2]benzazepin-3-one
PubChem CID149469619
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name7-methyl-1,4,5,9b-tetrahydroazirino[2,1-a][2]benzazepin-3-one
SMILESCc1ccc2c(c1)CCC(=O)N1CC21
InChIInChI=1S/C12H13NO/c1-8-2-4-10-9(6-8)3-5-12(14)13-7-11(10)13/h2,4,6,11H,3,5,7H2,1H3
InChIKeyZBCPBRZJFZDBFM-UHFFFAOYSA-N
XLogP1.82
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-1,4,5,9b-tetrahydroazirino[2,1-a][2]benzazepin-3-one?
The IUPAC name of 7-methyl-1,4,5,9b-tetrahydroazirino[2,1-a][2]benzazepin-3-one (CID 149469619) is 7-methyl-1,4,5,9b-tetrahydroazirino[2,1-a][2]benzazepin-3-one.
What is the SMILES notation for 7-methyl-1,4,5,9b-tetrahydroazirino[2,1-a][2]benzazepin-3-one?
The canonical SMILES for 7-methyl-1,4,5,9b-tetrahydroazirino[2,1-a][2]benzazepin-3-one is Cc1ccc2c(c1)CCC(=O)N1CC21.
What is the InChIKey of 7-methyl-1,4,5,9b-tetrahydroazirino[2,1-a][2]benzazepin-3-one?
The InChIKey is ZBCPBRZJFZDBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-8-2-4-10-9(6-8)3-5-12(14)13-7-11(10)13/h2,4,6,11H,3,5,7H2,1H3.
What are the key properties of 7-methyl-1,4,5,9b-tetrahydroazirino[2,1-a][2]benzazepin-3-one?
7-methyl-1,4,5,9b-tetrahydroazirino[2,1-a][2]benzazepin-3-one has a molecular weight of 187.24 g/mol, XLogP of 1.82, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1,4,5,9b-tetrahydroazirino[2,1-a][2]benzazepin-3-one is sourced from PubChem (CID 149469619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).