1-[(3-bromophenyl)methyl]-3-methyl-1,4-diazepan-2-one

C13H17BrN2O — CID 55169367

IUPAC1-[(3-bromophenyl)methyl]-3-methyl-1,4-diazepan-2-one
SMILESCC1NCCCN(Cc2cccc(Br)c2)C1=O
InChIInChI=1S/C13H17BrN2O/c1-10-13(17)16(7-3-6-15-10)9-11-4-2-5-12(14)8-11/h2,4-5,8,10,15H,3,6-7,9H2,1H3
InChIKeyJCUJDRURKVSJHZ-UHFFFAOYSA-N
MW297.20 g/mol
LogP2.16
Rot. Bonds2

About 1-[(3-bromophenyl)methyl]-3-methyl-1,4-diazepan-2-one

1-[(3-bromophenyl)methyl]-3-methyl-1,4-diazepan-2-one (PubChem CID 55169367) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-3-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-3-methyl-1,4-diazepan-2-one
PubChem CID55169367
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name1-[(3-bromophenyl)methyl]-3-methyl-1,4-diazepan-2-one
SMILESCC1NCCCN(Cc2cccc(Br)c2)C1=O
InChIInChI=1S/C13H17BrN2O/c1-10-13(17)16(7-3-6-15-10)9-11-4-2-5-12(14)8-11/h2,4-5,8,10,15H,3,6-7,9H2,1H3
InChIKeyJCUJDRURKVSJHZ-UHFFFAOYSA-N
XLogP2.16
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-3-methyl-1,4-diazepan-2-one?
The IUPAC name of 1-[(3-bromophenyl)methyl]-3-methyl-1,4-diazepan-2-one (CID 55169367) is 1-[(3-bromophenyl)methyl]-3-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-3-methyl-1,4-diazepan-2-one?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-3-methyl-1,4-diazepan-2-one is CC1NCCCN(Cc2cccc(Br)c2)C1=O.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-3-methyl-1,4-diazepan-2-one?
The InChIKey is JCUJDRURKVSJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-10-13(17)16(7-3-6-15-10)9-11-4-2-5-12(14)8-11/h2,4-5,8,10,15H,3,6-7,9H2,1H3.
What are the key properties of 1-[(3-bromophenyl)methyl]-3-methyl-1,4-diazepan-2-one?
1-[(3-bromophenyl)methyl]-3-methyl-1,4-diazepan-2-one has a molecular weight of 297.20 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-3-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 55169367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).