4-(4-bromo-3-methylphenyl)-3,3-dimethyl-1,4-diazepan-5-one

C14H19BrN2O — CID 117023514

IUPAC4-(4-bromo-3-methylphenyl)-3,3-dimethyl-1,4-diazepan-5-one
SMILESCc1cc(N2C(=O)CCNCC2(C)C)ccc1Br
InChIInChI=1S/C14H19BrN2O/c1-10-8-11(4-5-12(10)15)17-13(18)6-7-16-9-14(17,2)3/h4-5,8,16H,6-7,9H2,1-3H3
InChIKeyBQHPNTAJWRKWRM-UHFFFAOYSA-N
MW311.22 g/mol
LogP2.86
Rot. Bonds1

About 4-(4-bromo-3-methylphenyl)-3,3-dimethyl-1,4-diazepan-5-one

4-(4-bromo-3-methylphenyl)-3,3-dimethyl-1,4-diazepan-5-one (PubChem CID 117023514) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is 4-(4-bromo-3-methylphenyl)-3,3-dimethyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-(4-bromo-3-methylphenyl)-3,3-dimethyl-1,4-diazepan-5-one
PubChem CID117023514
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name4-(4-bromo-3-methylphenyl)-3,3-dimethyl-1,4-diazepan-5-one
SMILESCc1cc(N2C(=O)CCNCC2(C)C)ccc1Br
InChIInChI=1S/C14H19BrN2O/c1-10-8-11(4-5-12(10)15)17-13(18)6-7-16-9-14(17,2)3/h4-5,8,16H,6-7,9H2,1-3H3
InChIKeyBQHPNTAJWRKWRM-UHFFFAOYSA-N
XLogP2.86
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(4-bromo-3-methylphenyl)-3,3-dimethyl-1,4-diazepan-5-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

3,3-dimethyl-4-(4-methylphenyl)-1,4-diazepan-5-one
CID 117023477
4-(3-chlorophenyl)-3,3-dimethyl-1,4-diazepan-5-one
CID 117023493
3-(2,2-dimethyl-7-oxo-1,4-diazepan-1-yl)benzonitrile
CID 117023517
4-amino-1-(4-bromo-3-methylphenyl)-5,5-dimethylpyrrolidin-2-one
CID 117023303
4-(2,3-dimethylphenyl)-3,3-dimethyl-1,4-diazepan-5-one
CID 117023483
1-(4-bromo-3-methylphenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carbonitrile
CID 117023211
4-(4-bromo-3-methylphenyl)thiomorpholine-3,5-dione
CID 112683688
1-(4-bromo-3-methylphenyl)piperazine;hydrochloride
CID 21071017
4-(4-bromo-3-methylphenyl)-4,10-diazabicyclo[5.2.1]decane-3,5-dione
CID 71017128
9-(4-bromo-3-methylphenyl)-7,9-diazaspiro[4.5]decane-6,8,10-trione
CID 115946332
10-(4-bromo-3-methylphenyl)-4,10-diazatricyclo[5.2.1.02,6]decane-3,5-dione
CID 142660493
2-(4-bromo-3-methylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione
CID 3016137

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-methylphenyl)-3,3-dimethyl-1,4-diazepan-5-one?
The IUPAC name of 4-(4-bromo-3-methylphenyl)-3,3-dimethyl-1,4-diazepan-5-one (CID 117023514) is 4-(4-bromo-3-methylphenyl)-3,3-dimethyl-1,4-diazepan-5-one.
What is the SMILES notation for 4-(4-bromo-3-methylphenyl)-3,3-dimethyl-1,4-diazepan-5-one?
The canonical SMILES for 4-(4-bromo-3-methylphenyl)-3,3-dimethyl-1,4-diazepan-5-one is Cc1cc(N2C(=O)CCNCC2(C)C)ccc1Br.
What is the InChIKey of 4-(4-bromo-3-methylphenyl)-3,3-dimethyl-1,4-diazepan-5-one?
The InChIKey is BQHPNTAJWRKWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-10-8-11(4-5-12(10)15)17-13(18)6-7-16-9-14(17,2)3/h4-5,8,16H,6-7,9H2,1-3H3.
What are the key properties of 4-(4-bromo-3-methylphenyl)-3,3-dimethyl-1,4-diazepan-5-one?
4-(4-bromo-3-methylphenyl)-3,3-dimethyl-1,4-diazepan-5-one has a molecular weight of 311.22 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-methylphenyl)-3,3-dimethyl-1,4-diazepan-5-one is sourced from PubChem (CID 117023514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).