chempirical

3-(3-Chloropropyl)-1,3-dihydro-7,8-dimethoxy-2H-3-benzazepin-2-one

C15H18ClNO3CAS 85175-59-3295.76 g/mol

Open in Covalent MOL file
OOONCl
AlkeneAlkyl halideAmideEtherLactam

Properties

Molecular formula
C15H18ClNO3
Molar mass
295.76 g/mol
Exact mass
295.0975 Da
Melting point
100–102 °C
logP
2.69Crippen estimate
Polar surface area
38.8 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
5

Identifiers

CAS number
85175-59-3
SMILES
COc1cc2c(cc1OC)CC(=O)N(CCCCl)C=C2
InChIKey
ODEZTTCXWTUAJT-UHFFFAOYSA-N
InChI
InChI=1S/C15H18ClNO3/c1-19-13-8-11-4-7-17(6-3-5-16)15(18)10-12(11)9-14(13)20-2/h4,7-9H,3,5-6,10H2,1-2H3

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Names and synonyms

3 names
  • 2H-3-Benzazepin-2-one, 3-(3-chloropropyl)-1,3-dihydro-7,8-dimethoxy-
  • 3-(3-Chloropropyl)-7,8-dimethoxy-1H-3-benzazepin-2(3H)-one
  • 7,8-Dimethoxy-3-(3-chloropropyl)-1,3-dihydro-2H-3-benzazepin-2-one

Work with 3-(3-Chloropropyl)-1,3-dihydro-7,8-dimethoxy-2H-3-benzazepin-2-one

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,3-Dihydro-3-(3-iodopropyl)-7,8-dimethoxy-2H-3-benzazepin-2-one148870-57-977 % similar 1,3-Dihydro-7,8-dimethoxy-2H-3-benzazepin-2-one73942-87-740 % similar Ivabradine155974-00-835 % similar Ivabradine hydrochloride148849-67-634 % similar 3,4-Dihydro-6,7-dimethoxy-1(2H)-naphthalenone13575-75-233 % similar 3-(2,4,5-Trimethoxyphenyl)-2-propenoic acid24160-53-033 % similar 5,6-Dimethoxy-1-indanone2107-69-931 % similar 3,4-Dihydro-6,7-dimethoxyisoquinoline3382-18-131 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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