2-bromo-5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]benzoic acid

C20H17BrFNO4 — CID 121249736

IUPAC2-bromo-5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]benzoic acid
SMILESO=C(O)c1cc(CN2CCOc3cc(C4CC4)cc(F)c3C2=O)ccc1Br
InChIInChI=1S/C20H17BrFNO4/c21-15-4-1-11(7-14(15)20(25)26)10-23-5-6-27-17-9-13(12-2-3-12)8-16(22)18(17)19(23)24/h1,4,7-9,12H,2-3,5-6,10H2,(H,25,26)
InChIKeyWUZHBWPHDCHGFC-UHFFFAOYSA-N
MW434.26 g/mol
LogP4.20
Rot. Bonds4

About 2-bromo-5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]benzoic acid

2-bromo-5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]benzoic acid (PubChem CID 121249736) has the molecular formula C20H17BrFNO4 and a molecular weight of 434.26 g/mol. Its IUPAC name is 2-bromo-5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]benzoic acid
PubChem CID121249736
Molecular FormulaC20H17BrFNO4
Molecular Weight434.26 g/mol
Exact Mass433.03
IUPAC Name2-bromo-5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]benzoic acid
SMILESO=C(O)c1cc(CN2CCOc3cc(C4CC4)cc(F)c3C2=O)ccc1Br
InChIInChI=1S/C20H17BrFNO4/c21-15-4-1-11(7-14(15)20(25)26)10-23-5-6-27-17-9-13(12-2-3-12)8-16(22)18(17)19(23)24/h1,4,7-9,12H,2-3,5-6,10H2,(H,25,26)
InChIKeyWUZHBWPHDCHGFC-UHFFFAOYSA-N
XLogP4.20
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.26
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-bromo-5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4-bromo-2-fluorophenyl)methyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one
CID 121249912
2-bromo-5-cyclopropyl-3-fluorobenzoic acid
CID 58415836
2-amino-5-[(3-oxomorpholin-4-yl)methyl]benzoic acid
CID 174520823
2-bromo-5-(hydroxymethyl)benzoic acid
CID 58334636
2-fluoro-4-(4-phenylcyclohexyl)benzoic acid
CID 18991194
2-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzoic acid
CID 106698788
(3S)-1-[(4-bromo-3-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 124596596
2-fluoro-5-[[methyl(oxan-4-yl)amino]methyl]benzoic acid
CID 114012202
[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 60523709
4-[(5-ethyl-2-oxoazepan-1-yl)methyl]-2-fluorobenzoic acid
CID 106698866
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-fluorobenzoic acid
CID 107880971
4-[(3-cyclopropylpyrazol-1-yl)methyl]-2-fluorobenzoic acid
CID 106698875

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]benzoic acid?
The IUPAC name of 2-bromo-5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]benzoic acid (CID 121249736) is 2-bromo-5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]benzoic acid.
What is the SMILES notation for 2-bromo-5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]benzoic acid?
The canonical SMILES for 2-bromo-5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]benzoic acid is O=C(O)c1cc(CN2CCOc3cc(C4CC4)cc(F)c3C2=O)ccc1Br.
What is the InChIKey of 2-bromo-5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]benzoic acid?
The InChIKey is WUZHBWPHDCHGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrFNO4/c21-15-4-1-11(7-14(15)20(25)26)10-23-5-6-27-17-9-13(12-2-3-12)8-16(22)18(17)19(23)24/h1,4,7-9,12H,2-3,5-6,10H2,(H,25,26).
What are the key properties of 2-bromo-5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]benzoic acid?
2-bromo-5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]benzoic acid has a molecular weight of 434.26 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]benzoic acid is sourced from PubChem (CID 121249736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).