7-(2,2-dimethylbutanoyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one

C16H21NO2 — CID 62677640

IUPAC7-(2,2-dimethylbutanoyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCCC(C)(C)C(=O)c1ccc2c(c1)CCCC(=O)N2
InChIInChI=1S/C16H21NO2/c1-4-16(2,3)15(19)12-8-9-13-11(10-12)6-5-7-14(18)17-13/h8-10H,4-7H2,1-3H3,(H,17,18)
InChIKeyIUZHVEKYWRKVRW-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.58
Rot. Bonds3

About 7-(2,2-dimethylbutanoyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one

7-(2,2-dimethylbutanoyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 62677640) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 7-(2,2-dimethylbutanoyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name7-(2,2-dimethylbutanoyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID62677640
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name7-(2,2-dimethylbutanoyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCCC(C)(C)C(=O)c1ccc2c(c1)CCCC(=O)N2
InChIInChI=1S/C16H21NO2/c1-4-16(2,3)15(19)12-8-9-13-11(10-12)6-5-7-14(18)17-13/h8-10H,4-7H2,1-3H3,(H,17,18)
InChIKeyIUZHVEKYWRKVRW-UHFFFAOYSA-N
XLogP3.58
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 ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-(2-propylpentanoyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 82983985
6-(2-amino-2-methylpropanoyl)-3,4-dihydro-1H-quinolin-2-one
CID 116915356
N-octyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
CID 108784488
7-(1-chloro-2,2-dimethylbutyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 62678275
5-(2,2-dimethylpropanoyl)-1,3-dihydroindol-2-one
CID 43160600
6-(3-amino-3-methylbutanoyl)-3,4-dihydro-1H-quinolin-2-one
CID 116915723
N-(3-hydroxypropyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
CID 108797707
N-[3-(aminomethyl)pentan-3-yl]-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide;hydrochloride
CID 119569730
N-cyclopentyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
CID 39896851
N-[3-(dimethylamino)propyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
CID 108784514
7-(7-tert-butyl-1,4-oxazepane-4-carbonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 138009757
2-oxo-N-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
CID 108784440

Frequently Asked Questions

What is the IUPAC name of 7-(2,2-dimethylbutanoyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 7-(2,2-dimethylbutanoyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 62677640) is 7-(2,2-dimethylbutanoyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 7-(2,2-dimethylbutanoyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 7-(2,2-dimethylbutanoyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is CCC(C)(C)C(=O)c1ccc2c(c1)CCCC(=O)N2.
What is the InChIKey of 7-(2,2-dimethylbutanoyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is IUZHVEKYWRKVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-4-16(2,3)15(19)12-8-9-13-11(10-12)6-5-7-14(18)17-13/h8-10H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 7-(2,2-dimethylbutanoyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
7-(2,2-dimethylbutanoyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 259.35 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,2-dimethylbutanoyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 62677640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).