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

C16H21NO2 — CID 113422794

IUPAC8-(2,3-dimethylbutanoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESCC(C)C(C)C(=O)c1ccc2c(c1)C(=O)NCCC2
InChIInChI=1S/C16H21NO2/c1-10(2)11(3)15(18)13-7-6-12-5-4-8-17-16(19)14(12)9-13/h6-7,9-11H,4-5,8H2,1-3H3,(H,17,19)
InChIKeyUAXNVOUIKPPRTJ-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.84
Rot. Bonds3

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

8-(2,3-dimethylbutanoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one (PubChem CID 113422794) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 8-(2,3-dimethylbutanoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one.

Molecular Properties

Compound Name8-(2,3-dimethylbutanoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
PubChem CID113422794
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name8-(2,3-dimethylbutanoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESCC(C)C(C)C(=O)c1ccc2c(c1)C(=O)NCCC2
InChIInChI=1S/C16H21NO2/c1-10(2)11(3)15(18)13-7-6-12-5-4-8-17-16(19)14(12)9-13/h6-7,9-11H,4-5,8H2,1-3H3,(H,17,19)
InChIKeyUAXNVOUIKPPRTJ-UHFFFAOYSA-N
XLogP2.84
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

8-(2-methylpentanoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104525386
8-(2-bromobutanoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 113422785
8-(1-methylcyclohexanecarbonyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 106826671
7-(2-propylpentanoyl)-3,4-dihydro-2H-isoquinolin-1-one
CID 82984569
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
5-oxo-5-(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-8-yl)pentanoic acid
CID 104525529
8-(2-chlorobenzoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104525367
8-(2,5-dibromothiophene-3-carbonyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 107960163
6-(2-methylpropanoyl)-2,3-dihydroisoindol-1-one
CID 83881417
8-[chloro-(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526381
8-(1-bromopropyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526517

Frequently Asked Questions

What is the IUPAC name of 8-(2,3-dimethylbutanoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The IUPAC name of 8-(2,3-dimethylbutanoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one (CID 113422794) is 8-(2,3-dimethylbutanoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one.
What is the SMILES notation for 8-(2,3-dimethylbutanoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The canonical SMILES for 8-(2,3-dimethylbutanoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one is CC(C)C(C)C(=O)c1ccc2c(c1)C(=O)NCCC2.
What is the InChIKey of 8-(2,3-dimethylbutanoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The InChIKey is UAXNVOUIKPPRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-10(2)11(3)15(18)13-7-6-12-5-4-8-17-16(19)14(12)9-13/h6-7,9-11H,4-5,8H2,1-3H3,(H,17,19).
What are the key properties of 8-(2,3-dimethylbutanoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one?
8-(2,3-dimethylbutanoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one has a molecular weight of 259.35 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,3-dimethylbutanoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one is sourced from PubChem (CID 113422794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).