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

C13H14BrClN2O2 — CID 102847803

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

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

4-(4-bromo-3-chlorobenzoyl)-1-methyl-1,4-diazepan-2-one (PubChem CID 102847803) has the molecular formula C13H14BrClN2O2 and a molecular weight of 345.62 g/mol. Its IUPAC name is 4-(4-bromo-3-chlorobenzoyl)-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(4-bromo-3-chlorobenzoyl)-1-methyl-1,4-diazepan-2-one
PubChem CID102847803
Molecular FormulaC13H14BrClN2O2
Molecular Weight345.62 g/mol
Exact Mass343.99
IUPAC Name4-(4-bromo-3-chlorobenzoyl)-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(C(=O)c2ccc(Br)c(Cl)c2)CC1=O
InChIInChI=1S/C13H14BrClN2O2/c1-16-5-2-6-17(8-12(16)18)13(19)9-3-4-10(14)11(15)7-9/h3-4,7H,2,5-6,8H2,1H3
InChIKeyUJUYFLSQAQCMKX-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-(3-bromo-4-chlorobenzoyl)-1-methyl-1,4-diazepan-2-one
CID 102847827
azocan-1-yl-(4-bromo-3-chlorophenyl)methanone
CID 80979397
4-(4-amino-3-chlorobenzoyl)-1-methylpiperazin-2-one
CID 64682228
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-bromo-3-chlorophenyl)-(3-methylazetidin-1-yl)methanone
CID 172646480
1-(4-bromo-3-chlorobenzoyl)piperidin-4-one
CID 81295410
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
(4-bromo-3-chlorophenyl)-thiomorpholin-4-ylmethanone
CID 80979556
(4-bromo-3-chlorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 80980338
8-azaspiro[4.5]decan-8-yl-(4-bromo-3-chlorophenyl)methanone
CID 81307681

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-chlorobenzoyl)-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-(4-bromo-3-chlorobenzoyl)-1-methyl-1,4-diazepan-2-one (CID 102847803) is 4-(4-bromo-3-chlorobenzoyl)-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-(4-bromo-3-chlorobenzoyl)-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-(4-bromo-3-chlorobenzoyl)-1-methyl-1,4-diazepan-2-one is CN1CCCN(C(=O)c2ccc(Br)c(Cl)c2)CC1=O.
What is the InChIKey of 4-(4-bromo-3-chlorobenzoyl)-1-methyl-1,4-diazepan-2-one?
The InChIKey is UJUYFLSQAQCMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2O2/c1-16-5-2-6-17(8-12(16)18)13(19)9-3-4-10(14)11(15)7-9/h3-4,7H,2,5-6,8H2,1H3.
What are the key properties of 4-(4-bromo-3-chlorobenzoyl)-1-methyl-1,4-diazepan-2-one?
4-(4-bromo-3-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-(4-bromo-3-chlorobenzoyl)-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102847803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).