2-(3-bromophenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one

C18H18BrNO — CID 161001932

IUPAC2-(3-bromophenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one
SMILESCc1cc2c(cc1C)NC(c1cccc(Br)c1)CC(=O)C2
InChIInChI=1S/C18H18BrNO/c1-11-6-14-9-16(21)10-18(20-17(14)7-12(11)2)13-4-3-5-15(19)8-13/h3-8,18,20H,9-10H2,1-2H3
InChIKeyQYLWZLOKHXGSJA-UHFFFAOYSA-N
MW344.25 g/mol
LogP4.73
Rot. Bonds1

About 2-(3-bromophenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one

2-(3-bromophenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one (PubChem CID 161001932) has the molecular formula C18H18BrNO and a molecular weight of 344.25 g/mol. Its IUPAC name is 2-(3-bromophenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one.

Molecular Properties

Compound Name2-(3-bromophenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one
PubChem CID161001932
Molecular FormulaC18H18BrNO
Molecular Weight344.25 g/mol
Exact Mass343.06
IUPAC Name2-(3-bromophenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one
SMILESCc1cc2c(cc1C)NC(c1cccc(Br)c1)CC(=O)C2
InChIInChI=1S/C18H18BrNO/c1-11-6-14-9-16(21)10-18(20-17(14)7-12(11)2)13-4-3-5-15(19)8-13/h3-8,18,20H,9-10H2,1-2H3
InChIKeyQYLWZLOKHXGSJA-UHFFFAOYSA-N
XLogP4.73
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(3-bromophenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(3-bromophenyl)piperidine-2,4-dione
CID 83825931
7,8-dimethyl-2-(3-pyridin-2-yloxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one
CID 157336217
2-(3-bromophenyl)-7,8-dimethyl-3,5-dihydro-1-benzazepin-4-one;methane;methanol;methyl 3-(7,8-dimethyl-4-oxo-3,5-dihydro-1-benzazepin-2-yl)benzoate;methyl 3-(7,8-dimethyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-2-yl)benzoate;oxolane
CID 161336698
phenyl 2-[2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-8-methyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-7-yl]acetate
CID 162119095
(2R)-2-(3-bromophenyl)-1,2,3,4-tetrahydroquinoxaline
CID 53375541
2-(3-benzylphenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;bis(7,8-dimethyl-2-[3-(3-methylphenoxy)phenyl]-1,2,3,5-tetrahydro-1-benzazepin-4-one);7,8-dimethyl-2-(3-phenoxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;2-(3-ethynylphenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;2-[3-(3-fluoro-5-methylphenoxy)phenyl]-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one
CID 161105737
6-(3-methoxyphenyl)piperidine-2,4-dione
CID 83822055
2-(3-bromophenyl)-4-methylazetidine
CID 116822056
2-(3-methylphenyl)-5-propan-2-yl-2,3-dihydro-1H-indole
CID 3435203
2-(3-bromophenyl)imidazolidine
CID 57237390
6-bromo-2-(3-fluorophenyl)-1,2,3,4-tetrahydroquinoline
CID 132589767
5-tert-butyl-2-(3-methylphenyl)-2,3-dihydro-1H-indole
CID 3872880

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one?
The IUPAC name of 2-(3-bromophenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one (CID 161001932) is 2-(3-bromophenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one.
What is the SMILES notation for 2-(3-bromophenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one?
The canonical SMILES for 2-(3-bromophenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one is Cc1cc2c(cc1C)NC(c1cccc(Br)c1)CC(=O)C2.
What is the InChIKey of 2-(3-bromophenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one?
The InChIKey is QYLWZLOKHXGSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO/c1-11-6-14-9-16(21)10-18(20-17(14)7-12(11)2)13-4-3-5-15(19)8-13/h3-8,18,20H,9-10H2,1-2H3.
What are the key properties of 2-(3-bromophenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one?
2-(3-bromophenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one has a molecular weight of 344.25 g/mol, XLogP of 4.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one is sourced from PubChem (CID 161001932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).