1-(4-bromo-3-methylphenyl)-2-oxo-1,4-diazepane-6-carboxylic acid

C13H15BrN2O3 — CID 84607638

IUPAC1-(4-bromo-3-methylphenyl)-2-oxo-1,4-diazepane-6-carboxylic acid
SMILESCc1cc(N2CC(C(=O)O)CNCC2=O)ccc1Br
InChIInChI=1S/C13H15BrN2O3/c1-8-4-10(2-3-11(8)14)16-7-9(13(18)19)5-15-6-12(16)17/h2-4,9,15H,5-7H2,1H3,(H,18,19)
InChIKeyMZUBSQOVPFMWLH-UHFFFAOYSA-N
MW327.18 g/mol
LogP1.39
Rot. Bonds2

About 1-(4-bromo-3-methylphenyl)-2-oxo-1,4-diazepane-6-carboxylic acid

1-(4-bromo-3-methylphenyl)-2-oxo-1,4-diazepane-6-carboxylic acid (PubChem CID 84607638) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-2-oxo-1,4-diazepane-6-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-2-oxo-1,4-diazepane-6-carboxylic acid
PubChem CID84607638
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name1-(4-bromo-3-methylphenyl)-2-oxo-1,4-diazepane-6-carboxylic acid
SMILESCc1cc(N2CC(C(=O)O)CNCC2=O)ccc1Br
InChIInChI=1S/C13H15BrN2O3/c1-8-4-10(2-3-11(8)14)16-7-9(13(18)19)5-15-6-12(16)17/h2-4,9,15H,5-7H2,1H3,(H,18,19)
InChIKeyMZUBSQOVPFMWLH-UHFFFAOYSA-N
XLogP1.39
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bromo-4-methylphenyl)-2-oxo-1,4-diazepane-6-carboxylic acid
CID 84607636
(3R)-1-(4-bromo-3-methylphenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide
CID 30838720
1-(4-bromo-3-methylphenyl)-5-oxo-N-piperidin-4-ylpyrrolidine-3-carboxamide;hydrochloride
CID 119388409
(2R)-2-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119243981
(3S)-1-(4-bromo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94068718
4-(4-bromo-3-methylphenyl)-6-(hydroxymethyl)morpholin-3-one
CID 117009003
N-benzyl-1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55579173
(4S)-4-amino-1-(4-bromo-3-methylphenyl)pyrrolidin-2-one
CID 93094958
1-(4-methoxy-3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 54964606
methyl (2S)-2-[[(3S)-1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-phenylacetate
CID 52818112
(3S)-1-(3-amino-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94076155
1-(4-bromo-3-methylphenyl)-N-[(2R)-2-(ethylamino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 120653013

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-2-oxo-1,4-diazepane-6-carboxylic acid?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-2-oxo-1,4-diazepane-6-carboxylic acid (CID 84607638) is 1-(4-bromo-3-methylphenyl)-2-oxo-1,4-diazepane-6-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-2-oxo-1,4-diazepane-6-carboxylic acid?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-2-oxo-1,4-diazepane-6-carboxylic acid is Cc1cc(N2CC(C(=O)O)CNCC2=O)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-2-oxo-1,4-diazepane-6-carboxylic acid?
The InChIKey is MZUBSQOVPFMWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-8-4-10(2-3-11(8)14)16-7-9(13(18)19)5-15-6-12(16)17/h2-4,9,15H,5-7H2,1H3,(H,18,19).
What are the key properties of 1-(4-bromo-3-methylphenyl)-2-oxo-1,4-diazepane-6-carboxylic acid?
1-(4-bromo-3-methylphenyl)-2-oxo-1,4-diazepane-6-carboxylic acid has a molecular weight of 327.18 g/mol, XLogP of 1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-2-oxo-1,4-diazepane-6-carboxylic acid is sourced from PubChem (CID 84607638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).