1-methyl-4,9a-dihydro-3H-1-benzazepin-2-one

C11H13NO — CID 23198699

IUPAC1-methyl-4,9a-dihydro-3H-1-benzazepin-2-one
SMILESCN1C(=O)CCC=C2C=CC=CC21
InChIInChI=1S/C11H13NO/c1-12-10-7-3-2-5-9(10)6-4-8-11(12)13/h2-3,5-7,10H,4,8H2,1H3
InChIKeyVBLUBOJMKQGPTB-UHFFFAOYSA-N
MW175.23 g/mol
LogP1.66
Rot. Bonds

About 1-methyl-4,9a-dihydro-3H-1-benzazepin-2-one

1-methyl-4,9a-dihydro-3H-1-benzazepin-2-one (PubChem CID 23198699) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 1-methyl-4,9a-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name1-methyl-4,9a-dihydro-3H-1-benzazepin-2-one
PubChem CID23198699
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name1-methyl-4,9a-dihydro-3H-1-benzazepin-2-one
SMILESCN1C(=O)CCC=C2C=CC=CC21
InChIInChI=1S/C11H13NO/c1-12-10-7-3-2-5-9(10)6-4-8-11(12)13/h2-3,5-7,10H,4,8H2,1H3
InChIKeyVBLUBOJMKQGPTB-UHFFFAOYSA-N
XLogP1.66
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4,9a-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of 1-methyl-4,9a-dihydro-3H-1-benzazepin-2-one (CID 23198699) is 1-methyl-4,9a-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for 1-methyl-4,9a-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for 1-methyl-4,9a-dihydro-3H-1-benzazepin-2-one is CN1C(=O)CCC=C2C=CC=CC21.
What is the InChIKey of 1-methyl-4,9a-dihydro-3H-1-benzazepin-2-one?
The InChIKey is VBLUBOJMKQGPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c1-12-10-7-3-2-5-9(10)6-4-8-11(12)13/h2-3,5-7,10H,4,8H2,1H3.
What are the key properties of 1-methyl-4,9a-dihydro-3H-1-benzazepin-2-one?
1-methyl-4,9a-dihydro-3H-1-benzazepin-2-one has a molecular weight of 175.23 g/mol, XLogP of 1.66, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4,9a-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 23198699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).