1-[(2,6-dimethylphenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one

C19H21NO — CID 114336772

IUPAC1-[(2,6-dimethylphenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one
SMILESCc1cccc(C)c1CN1CCCC(=O)c2ccccc21
InChIInChI=1S/C19H21NO/c1-14-7-5-8-15(2)17(14)13-20-12-6-11-19(21)16-9-3-4-10-18(16)20/h3-5,7-10H,6,11-13H2,1-2H3
InChIKeyLBFXUAOXAODGEF-UHFFFAOYSA-N
MW279.38 g/mol
LogP4.29
Rot. Bonds2

About 1-[(2,6-dimethylphenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one

1-[(2,6-dimethylphenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one (PubChem CID 114336772) has the molecular formula C19H21NO and a molecular weight of 279.38 g/mol. Its IUPAC name is 1-[(2,6-dimethylphenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one.

Molecular Properties

Compound Name1-[(2,6-dimethylphenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one
PubChem CID114336772
Molecular FormulaC19H21NO
Molecular Weight279.38 g/mol
Exact Mass279.16
IUPAC Name1-[(2,6-dimethylphenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one
SMILESCc1cccc(C)c1CN1CCCC(=O)c2ccccc21
InChIInChI=1S/C19H21NO/c1-14-7-5-8-15(2)17(14)13-20-12-6-11-19(21)16-9-3-4-10-18(16)20/h3-5,7-10H,6,11-13H2,1-2H3
InChIKeyLBFXUAOXAODGEF-UHFFFAOYSA-N
XLogP4.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dimethylphenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one?
The IUPAC name of 1-[(2,6-dimethylphenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one (CID 114336772) is 1-[(2,6-dimethylphenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one.
What is the SMILES notation for 1-[(2,6-dimethylphenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one?
The canonical SMILES for 1-[(2,6-dimethylphenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one is Cc1cccc(C)c1CN1CCCC(=O)c2ccccc21.
What is the InChIKey of 1-[(2,6-dimethylphenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one?
The InChIKey is LBFXUAOXAODGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO/c1-14-7-5-8-15(2)17(14)13-20-12-6-11-19(21)16-9-3-4-10-18(16)20/h3-5,7-10H,6,11-13H2,1-2H3.
What are the key properties of 1-[(2,6-dimethylphenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one?
1-[(2,6-dimethylphenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one has a molecular weight of 279.38 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dimethylphenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one is sourced from PubChem (CID 114336772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).