chempirical

7-Chloro-1,2,3,4-tetrahydro-1-(2-methyl-4-nitrobenzoyl)-5H-1-benzazepin-5-one

C18H15ClN2O4CAS 137982-91-3358.78 g/mol

Open in Covalent MOL file
N+OO−ONOCl
AmideAryl halideKetoneNitro

Properties

Molecular formula
C18H15ClN2O4
Molar mass
358.78 g/mol
Exact mass
358.0720 Da
logP
4.18Crippen estimate
Polar surface area
80.5 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2

Identifiers

CAS number
137982-91-3
SMILES
CC1=C(C=CC(=C1)[N+](=O)[O-])C(=O)N2CCCC(=O)C3=C2C=CC(=C3)Cl
InChIKey
NNCRQBJNAGEBDM-UHFFFAOYSA-N
InChI
InChI=1S/C18H15ClN2O4/c1-11-9-13(21(24)25)5-6-14(11)18(23)20-8-2-3-17(22)15-10-12(19)4-7-16(15)20/h4-7,9-10H,2-3,8H2,1H3

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Work with 7-Chloro-1,2,3,4-tetrahydro-1-(2-methyl-4-nitrobenzoyl)-5H-1-benzazepin-5-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-(4-Amino-2-methylbenzoyl)-7-chloro-1,2,3,4-tetrahydro-5H-1-benzazepin-5-one137977-97-069 % similar 5-Dehydro tolvaptan137973-76-360 % similar 2-Methyl-4-nitrobenzoic acid1975-51-543 % similar 7-Nitro-1-tetralone40353-34-242 % similar Tolvaptan150683-30-040 % similar 1-Chloro-2-methyl-4-nitrobenzene13290-74-939 % similar 6-Nitroindanone24623-24-339 % similar 2-Methyl-5-nitro-1H-isoindole-1,3(2H)-dione41663-84-739 % similar

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

Elsewhere

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