2-[4-(3-bromophenyl)-3-oxo-1,4-diazepan-2-yl]acetic acid

C13H15BrN2O3 — CID 84607566

IUPAC2-[4-(3-bromophenyl)-3-oxo-1,4-diazepan-2-yl]acetic acid
SMILESO=C(O)CC1NCCCN(c2cccc(Br)c2)C1=O
InChIInChI=1S/C13H15BrN2O3/c14-9-3-1-4-10(7-9)16-6-2-5-15-11(13(16)19)8-12(17)18/h1,3-4,7,11,15H,2,5-6,8H2,(H,17,18)
InChIKeyJNPONQATQAVFMK-UHFFFAOYSA-N
MW327.18 g/mol
LogP1.62
Rot. Bonds3

About 2-[4-(3-bromophenyl)-3-oxo-1,4-diazepan-2-yl]acetic acid

2-[4-(3-bromophenyl)-3-oxo-1,4-diazepan-2-yl]acetic acid (PubChem CID 84607566) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 2-[4-(3-bromophenyl)-3-oxo-1,4-diazepan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-bromophenyl)-3-oxo-1,4-diazepan-2-yl]acetic acid
PubChem CID84607566
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name2-[4-(3-bromophenyl)-3-oxo-1,4-diazepan-2-yl]acetic acid
SMILESO=C(O)CC1NCCCN(c2cccc(Br)c2)C1=O
InChIInChI=1S/C13H15BrN2O3/c14-9-3-1-4-10(7-9)16-6-2-5-15-11(13(16)19)8-12(17)18/h1,3-4,7,11,15H,2,5-6,8H2,(H,17,18)
InChIKeyJNPONQATQAVFMK-UHFFFAOYSA-N
XLogP1.62
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(4-bromophenyl)-3-oxo-1,4-diazepan-2-yl]acetic acid
CID 84607564
1-(3-bromophenyl)-3-(1,4-diazepane-1-carbonyl)pyrrolidin-2-one
CID 119415517
(2R)-1-[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119372061
ethyl 1-(3-bromophenyl)-2-oxopiperidine-3-carboxylate
CID 167483271
2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]acetic acid
CID 119346670
1-(3-bromophenyl)-N-(2-methylpiperidin-3-yl)-2-oxopyrrolidine-3-carboxamide
CID 120575887
3-[1-[1-(3-bromophenyl)-2-oxopyrrolidin-3-yl]piperidin-3-yl]propanoic acid
CID 122100984
3-[2-(azepan-1-yl)-2-oxoethyl]-1-[(3-bromophenyl)methyl]piperazin-2-one;hydrochloride
CID 110283633
2-(2-oxo-1-phenylpiperidin-3-yl)acetic acid
CID 115039422
2-[4-(3-bromophenyl)-7-methyl-3-oxo-1,4-diazepan-2-yl]acetonitrile
CID 84604871
2-[4-[(3-bromophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide
CID 110283654
1-(3-bromophenyl)-4-(cyclobutanecarbonyl)-3-methylpiperazin-2-one
CID 46743928

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromophenyl)-3-oxo-1,4-diazepan-2-yl]acetic acid?
The IUPAC name of 2-[4-(3-bromophenyl)-3-oxo-1,4-diazepan-2-yl]acetic acid (CID 84607566) is 2-[4-(3-bromophenyl)-3-oxo-1,4-diazepan-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-bromophenyl)-3-oxo-1,4-diazepan-2-yl]acetic acid?
The canonical SMILES for 2-[4-(3-bromophenyl)-3-oxo-1,4-diazepan-2-yl]acetic acid is O=C(O)CC1NCCCN(c2cccc(Br)c2)C1=O.
What is the InChIKey of 2-[4-(3-bromophenyl)-3-oxo-1,4-diazepan-2-yl]acetic acid?
The InChIKey is JNPONQATQAVFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c14-9-3-1-4-10(7-9)16-6-2-5-15-11(13(16)19)8-12(17)18/h1,3-4,7,11,15H,2,5-6,8H2,(H,17,18).
What are the key properties of 2-[4-(3-bromophenyl)-3-oxo-1,4-diazepan-2-yl]acetic acid?
2-[4-(3-bromophenyl)-3-oxo-1,4-diazepan-2-yl]acetic acid has a molecular weight of 327.18 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromophenyl)-3-oxo-1,4-diazepan-2-yl]acetic acid is sourced from PubChem (CID 84607566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).