4-(3-bromo-4-chlorobenzoyl)-1-methyl-1,4-diazepan-2-one

C13H14BrClN2O2 — CID 102847827

IUPAC4-(3-bromo-4-chlorobenzoyl)-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(C(=O)c2ccc(Cl)c(Br)c2)CC1=O
InChIInChI=1S/C13H14BrClN2O2/c1-16-5-2-6-17(8-12(16)18)13(19)9-3-4-11(15)10(14)7-9/h3-4,7H,2,5-6,8H2,1H3
InChIKeyHZQXJCYIHXEDFN-UHFFFAOYSA-N
MW345.62 g/mol
LogP2.41
Rot. Bonds1

About 4-(3-bromo-4-chlorobenzoyl)-1-methyl-1,4-diazepan-2-one

4-(3-bromo-4-chlorobenzoyl)-1-methyl-1,4-diazepan-2-one (PubChem CID 102847827) has the molecular formula C13H14BrClN2O2 and a molecular weight of 345.62 g/mol. Its IUPAC name is 4-(3-bromo-4-chlorobenzoyl)-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(3-bromo-4-chlorobenzoyl)-1-methyl-1,4-diazepan-2-one
PubChem CID102847827
Molecular FormulaC13H14BrClN2O2
Molecular Weight345.62 g/mol
Exact Mass343.99
IUPAC Name4-(3-bromo-4-chlorobenzoyl)-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(C(=O)c2ccc(Cl)c(Br)c2)CC1=O
InChIInChI=1S/C13H14BrClN2O2/c1-16-5-2-6-17(8-12(16)18)13(19)9-3-4-11(15)10(14)7-9/h3-4,7H,2,5-6,8H2,1H3
InChIKeyHZQXJCYIHXEDFN-UHFFFAOYSA-N
XLogP2.41
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.62
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-bromo-3-chlorobenzoyl)-1-methyl-1,4-diazepan-2-one
CID 102847803
azocan-1-yl-(3-bromo-4-chlorophenyl)methanone
CID 103841525
4-(3-hydroxy-4-iodobenzoyl)-1-methyl-1,4-diazepan-2-one
CID 102978212
4-(3-amino-4-fluorobenzoyl)-1-methyl-1,4-diazepan-2-one
CID 102888114
4-(4-amino-3-chlorobenzoyl)-1-methylpiperazin-2-one
CID 64682228
4-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)pyridine-2-carboxylic acid
CID 102891640
4-(2,3-dihydro-1H-indole-6-carbonyl)-1-methyl-1,4-diazepan-2-one
CID 102888861
(3-bromo-4-chlorophenyl)-(3-chloropiperidin-1-yl)methanone
CID 107993582
(3-bromo-4-chlorophenyl)-(4,4-diethylpiperidin-1-yl)methanone
CID 107999537
(3-bromo-4-chlorophenyl)-(4-chloropiperidin-1-yl)methanone
CID 107993546
(3-bromo-4-chlorophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 107989730
4-[4-(ethylamino)benzoyl]-1-methyl-1,4-diazepan-2-one
CID 102892418

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-chlorobenzoyl)-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-(3-bromo-4-chlorobenzoyl)-1-methyl-1,4-diazepan-2-one (CID 102847827) is 4-(3-bromo-4-chlorobenzoyl)-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-(3-bromo-4-chlorobenzoyl)-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-(3-bromo-4-chlorobenzoyl)-1-methyl-1,4-diazepan-2-one is CN1CCCN(C(=O)c2ccc(Cl)c(Br)c2)CC1=O.
What is the InChIKey of 4-(3-bromo-4-chlorobenzoyl)-1-methyl-1,4-diazepan-2-one?
The InChIKey is HZQXJCYIHXEDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2O2/c1-16-5-2-6-17(8-12(16)18)13(19)9-3-4-11(15)10(14)7-9/h3-4,7H,2,5-6,8H2,1H3.
What are the key properties of 4-(3-bromo-4-chlorobenzoyl)-1-methyl-1,4-diazepan-2-one?
4-(3-bromo-4-chlorobenzoyl)-1-methyl-1,4-diazepan-2-one has a molecular weight of 345.62 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-chlorobenzoyl)-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102847827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).