1-(2-methylpropanoyl)-3,4-dihydro-2H-1-benzazepin-5-one

C14H17NO2 — CID 114336498

IUPAC1-(2-methylpropanoyl)-3,4-dihydro-2H-1-benzazepin-5-one
SMILESCC(C)C(=O)N1CCCC(=O)c2ccccc21
InChIInChI=1S/C14H17NO2/c1-10(2)14(17)15-9-5-8-13(16)11-6-3-4-7-12(11)15/h3-4,6-7,10H,5,8-9H2,1-2H3
InChIKeyMWNFQSBTVODOHA-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.65
Rot. Bonds1

About 1-(2-methylpropanoyl)-3,4-dihydro-2H-1-benzazepin-5-one

1-(2-methylpropanoyl)-3,4-dihydro-2H-1-benzazepin-5-one (PubChem CID 114336498) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 1-(2-methylpropanoyl)-3,4-dihydro-2H-1-benzazepin-5-one.

Molecular Properties

Compound Name1-(2-methylpropanoyl)-3,4-dihydro-2H-1-benzazepin-5-one
PubChem CID114336498
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name1-(2-methylpropanoyl)-3,4-dihydro-2H-1-benzazepin-5-one
SMILESCC(C)C(=O)N1CCCC(=O)c2ccccc21
InChIInChI=1S/C14H17NO2/c1-10(2)14(17)15-9-5-8-13(16)11-6-3-4-7-12(11)15/h3-4,6-7,10H,5,8-9H2,1-2H3
InChIKeyMWNFQSBTVODOHA-UHFFFAOYSA-N
XLogP2.65
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-tert-butyl-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carboxamide
CID 114336650
3-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)butanoic acid
CID 114337393
1-(1-methylcyclohexanecarbonyl)-3,4-dihydro-2H-1-benzazepin-5-one
CID 106827391
1-(2-methyl-3-phenylpropanoyl)-2,3-dihydroquinolin-4-one
CID 110612558
1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-methylpropan-1-one
CID 112703215
methyl 3-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)butanoate
CID 114337369
1-(5-methylthiophene-2-carbonyl)-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336602
1-(5-methylfuran-2-carbonyl)-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336564
1-(3-methylsulfanylpropanoyl)-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336610
1-(2-bromobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336539
2-chloro-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 3271608
1-(3-methylpiperidine-1-carbonyl)-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336661

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropanoyl)-3,4-dihydro-2H-1-benzazepin-5-one?
The IUPAC name of 1-(2-methylpropanoyl)-3,4-dihydro-2H-1-benzazepin-5-one (CID 114336498) is 1-(2-methylpropanoyl)-3,4-dihydro-2H-1-benzazepin-5-one.
What is the SMILES notation for 1-(2-methylpropanoyl)-3,4-dihydro-2H-1-benzazepin-5-one?
The canonical SMILES for 1-(2-methylpropanoyl)-3,4-dihydro-2H-1-benzazepin-5-one is CC(C)C(=O)N1CCCC(=O)c2ccccc21.
What is the InChIKey of 1-(2-methylpropanoyl)-3,4-dihydro-2H-1-benzazepin-5-one?
The InChIKey is MWNFQSBTVODOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-10(2)14(17)15-9-5-8-13(16)11-6-3-4-7-12(11)15/h3-4,6-7,10H,5,8-9H2,1-2H3.
What are the key properties of 1-(2-methylpropanoyl)-3,4-dihydro-2H-1-benzazepin-5-one?
1-(2-methylpropanoyl)-3,4-dihydro-2H-1-benzazepin-5-one has a molecular weight of 231.30 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropanoyl)-3,4-dihydro-2H-1-benzazepin-5-one is sourced from PubChem (CID 114336498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).