4-(2-bromophenyl)-1-methyl-1,4-diazepan-2-one

C12H15BrN2O — CID 117005401

IUPAC4-(2-bromophenyl)-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(c2ccccc2Br)CC1=O
InChIInChI=1S/C12H15BrN2O/c1-14-7-4-8-15(9-12(14)16)11-6-3-2-5-10(11)13/h2-3,5-6H,4,7-9H2,1H3
InChIKeyZVRJSMLNMHBBOX-UHFFFAOYSA-N
MW283.17 g/mol
LogP2.12
Rot. Bonds1

About 4-(2-bromophenyl)-1-methyl-1,4-diazepan-2-one

4-(2-bromophenyl)-1-methyl-1,4-diazepan-2-one (PubChem CID 117005401) has the molecular formula C12H15BrN2O and a molecular weight of 283.17 g/mol. Its IUPAC name is 4-(2-bromophenyl)-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(2-bromophenyl)-1-methyl-1,4-diazepan-2-one
PubChem CID117005401
Molecular FormulaC12H15BrN2O
Molecular Weight283.17 g/mol
Exact Mass282.04
IUPAC Name4-(2-bromophenyl)-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(c2ccccc2Br)CC1=O
InChIInChI=1S/C12H15BrN2O/c1-14-7-4-8-15(9-12(14)16)11-6-3-2-5-10(11)13/h2-3,5-6H,4,7-9H2,1H3
InChIKeyZVRJSMLNMHBBOX-UHFFFAOYSA-N
XLogP2.12
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]-1-methyl-1,4-diazepan-2-one
CID 102889507
4-(2-acetyl-5-bromophenyl)-1-methyl-1,4-diazepan-2-one
CID 102889264
4-[3-fluoro-2-(1-hydroxyethyl)phenyl]-1-methyl-1,4-diazepan-2-one
CID 102889515
2-chloro-6-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide
CID 102889111
4-[2-[(1R)-1-hydroxyethyl]-3-methoxyphenyl]-1-methyl-1,4-diazepan-2-one
CID 102889530
methyl 2-amino-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate
CID 102891836
4-(2-amino-4-methylsulfonylphenyl)-1-methyl-1,4-diazepan-2-one
CID 102888267
4-[2-amino-1-(2-bromophenyl)propyl]-1-methyl-1,4-diazepan-2-one
CID 102888473
2-bromo-3-fluoro-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide
CID 107535468
4-(4-tert-butylphenyl)-1-methyl-1,4-diazepan-2-one
CID 117005369
4-[4-(aminomethyl)-2,3-difluorophenyl]-1-methyl-1,4-diazepan-2-one
CID 107933081
4-chloro-2-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzonitrile
CID 102846607

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromophenyl)-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-(2-bromophenyl)-1-methyl-1,4-diazepan-2-one (CID 117005401) is 4-(2-bromophenyl)-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-(2-bromophenyl)-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-(2-bromophenyl)-1-methyl-1,4-diazepan-2-one is CN1CCCN(c2ccccc2Br)CC1=O.
What is the InChIKey of 4-(2-bromophenyl)-1-methyl-1,4-diazepan-2-one?
The InChIKey is ZVRJSMLNMHBBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O/c1-14-7-4-8-15(9-12(14)16)11-6-3-2-5-10(11)13/h2-3,5-6H,4,7-9H2,1H3.
What are the key properties of 4-(2-bromophenyl)-1-methyl-1,4-diazepan-2-one?
4-(2-bromophenyl)-1-methyl-1,4-diazepan-2-one has a molecular weight of 283.17 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromophenyl)-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 117005401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).