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

C13H15BrN2O2 — CID 65361012

IUPAC4-(4-acetyl-2-bromophenyl)-1,4-diazepan-2-one
SMILESCC(=O)c1ccc(N2CCCNC(=O)C2)c(Br)c1
InChIInChI=1S/C13H15BrN2O2/c1-9(17)10-3-4-12(11(14)7-10)16-6-2-5-15-13(18)8-16/h3-4,7H,2,5-6,8H2,1H3,(H,15,18)
InChIKeyURBNBHSKFXWUQZ-UHFFFAOYSA-N
MW311.18 g/mol
LogP1.98
Rot. Bonds2

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

4-(4-acetyl-2-bromophenyl)-1,4-diazepan-2-one (PubChem CID 65361012) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 4-(4-acetyl-2-bromophenyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(4-acetyl-2-bromophenyl)-1,4-diazepan-2-one
PubChem CID65361012
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name4-(4-acetyl-2-bromophenyl)-1,4-diazepan-2-one
SMILESCC(=O)c1ccc(N2CCCNC(=O)C2)c(Br)c1
InChIInChI=1S/C13H15BrN2O2/c1-9(17)10-3-4-12(11(14)7-10)16-6-2-5-15-13(18)8-16/h3-4,7H,2,5-6,8H2,1H3,(H,15,18)
InChIKeyURBNBHSKFXWUQZ-UHFFFAOYSA-N
XLogP1.98
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-acetyl-2-bromophenyl)-1,4-diazepan-2-one?
The IUPAC name of 4-(4-acetyl-2-bromophenyl)-1,4-diazepan-2-one (CID 65361012) is 4-(4-acetyl-2-bromophenyl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(4-acetyl-2-bromophenyl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(4-acetyl-2-bromophenyl)-1,4-diazepan-2-one is CC(=O)c1ccc(N2CCCNC(=O)C2)c(Br)c1.
What is the InChIKey of 4-(4-acetyl-2-bromophenyl)-1,4-diazepan-2-one?
The InChIKey is URBNBHSKFXWUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-9(17)10-3-4-12(11(14)7-10)16-6-2-5-15-13(18)8-16/h3-4,7H,2,5-6,8H2,1H3,(H,15,18).
What are the key properties of 4-(4-acetyl-2-bromophenyl)-1,4-diazepan-2-one?
4-(4-acetyl-2-bromophenyl)-1,4-diazepan-2-one has a molecular weight of 311.18 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetyl-2-bromophenyl)-1,4-diazepan-2-one is sourced from PubChem (CID 65361012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).