8-(2-methylpentanoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one

C16H21NO2 — CID 104525386

IUPAC8-(2-methylpentanoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESCCCC(C)C(=O)c1ccc2c(c1)C(=O)NCCC2
InChIInChI=1S/C16H21NO2/c1-3-5-11(2)15(18)13-8-7-12-6-4-9-17-16(19)14(12)10-13/h7-8,10-11H,3-6,9H2,1-2H3,(H,17,19)
InChIKeyBOJWOHXJJKZPLO-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.98
Rot. Bonds4

About 8-(2-methylpentanoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one

8-(2-methylpentanoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one (PubChem CID 104525386) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 8-(2-methylpentanoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one.

Molecular Properties

Compound Name8-(2-methylpentanoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
PubChem CID104525386
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name8-(2-methylpentanoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESCCCC(C)C(=O)c1ccc2c(c1)C(=O)NCCC2
InChIInChI=1S/C16H21NO2/c1-3-5-11(2)15(18)13-8-7-12-6-4-9-17-16(19)14(12)10-13/h7-8,10-11H,3-6,9H2,1-2H3,(H,17,19)
InChIKeyBOJWOHXJJKZPLO-UHFFFAOYSA-N
XLogP2.98
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

8-(2,3-dimethylbutanoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 113422794
8-(2-bromobutanoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 113422785
7-(2-propylpentanoyl)-3,4-dihydro-2H-isoquinolin-1-one
CID 82984569
2-methyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pentan-1-one
CID 43160270
8-(1-methylcyclohexanecarbonyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 106826671
1-(2,3-dihydro-1H-isoindol-5-yl)-2-methylpentan-1-one
CID 107890429
5-oxo-5-(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-8-yl)pentanoic acid
CID 104525529
2-[[1-oxo-1-(1,2,3,4-tetrahydroquinolin-6-yl)propan-2-yl]amino]pentanoic acid
CID 82257819
8-(5-methylthiophene-2-carbonyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104525377
8-(1-chloroethyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526384
8-(1-bromopropyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526517
8-(2-chlorobenzoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104525367

Frequently Asked Questions

What is the IUPAC name of 8-(2-methylpentanoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The IUPAC name of 8-(2-methylpentanoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one (CID 104525386) is 8-(2-methylpentanoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one.
What is the SMILES notation for 8-(2-methylpentanoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The canonical SMILES for 8-(2-methylpentanoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one is CCCC(C)C(=O)c1ccc2c(c1)C(=O)NCCC2.
What is the InChIKey of 8-(2-methylpentanoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The InChIKey is BOJWOHXJJKZPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-3-5-11(2)15(18)13-8-7-12-6-4-9-17-16(19)14(12)10-13/h7-8,10-11H,3-6,9H2,1-2H3,(H,17,19).
What are the key properties of 8-(2-methylpentanoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one?
8-(2-methylpentanoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one has a molecular weight of 259.35 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methylpentanoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one is sourced from PubChem (CID 104525386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).