2-[4-[[7-[[2-(3-fluorophenyl)acetyl]amino]-3-oxo-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid

C30H23FN2O5 — CID 156781373

IUPAC2-[4-[[7-[[2-(3-fluorophenyl)acetyl]amino]-3-oxo-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid
SMILESO=C(Cc1cccc(F)c1)Nc1ccc2c(c1)OCC(=O)N2Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C30H23FN2O5/c31-22-5-3-4-20(14-22)15-28(34)32-23-12-13-26-27(16-23)38-18-29(35)33(26)17-19-8-10-21(11-9-19)24-6-1-2-7-25(24)30(36)37/h1-14,16H,15,17-18H2,(H,32,34)(H,36,37)
InChIKeyVKVOLHMENNUSFP-UHFFFAOYSA-N
MW510.52 g/mol
LogP5.30
Rot. Bonds7

About 2-[4-[[7-[[2-(3-fluorophenyl)acetyl]amino]-3-oxo-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid

2-[4-[[7-[[2-(3-fluorophenyl)acetyl]amino]-3-oxo-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid (PubChem CID 156781373) has the molecular formula C30H23FN2O5 and a molecular weight of 510.52 g/mol. Its IUPAC name is 2-[4-[[7-[[2-(3-fluorophenyl)acetyl]amino]-3-oxo-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[7-[[2-(3-fluorophenyl)acetyl]amino]-3-oxo-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid
PubChem CID156781373
Molecular FormulaC30H23FN2O5
Molecular Weight510.52 g/mol
Exact Mass510.16
IUPAC Name2-[4-[[7-[[2-(3-fluorophenyl)acetyl]amino]-3-oxo-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid
SMILESO=C(Cc1cccc(F)c1)Nc1ccc2c(c1)OCC(=O)N2Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C30H23FN2O5/c31-22-5-3-4-20(14-22)15-28(34)32-23-12-13-26-27(16-23)38-18-29(35)33(26)17-19-8-10-21(11-9-19)24-6-1-2-7-25(24)30(36)37/h1-14,16H,15,17-18H2,(H,32,34)(H,36,37)
InChIKeyVKVOLHMENNUSFP-UHFFFAOYSA-N
XLogP5.30
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.52
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[7-[[2-(3-fluorophenyl)acetyl]amino]-3-oxo-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid with MolForge

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Related Compounds

2-[4-[[7-[[2-(2-chlorophenyl)acetyl]amino]-3-oxo-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid
CID 156781366
N-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-2-phenylacetamide
CID 6488709
N-(4-benzyl-3-oxo-1,4-benzoxazin-7-yl)thiophene-2-carboxamide
CID 3231761
4-methyl-N-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]benzamide
CID 6488701
1-(4-benzyl-3-oxo-1,4-benzoxazin-7-yl)-3-(1H-indol-6-yl)urea
CID 156828159
N-(1-benzyl-2-oxo-3,4-dihydroquinolin-6-yl)-2-(4-fluorophenyl)acetamide
CID 16926873
2-(3-fluorophenyl)-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]acetohydrazide
CID 9237538
N-(4-benzyl-3-oxo-5H-1,4-benzoxazepin-7-yl)-2-(4-fluorophenyl)acetamide
CID 42801683
1-(4-benzyl-3-oxo-1,4-benzoxazin-7-yl)-3-(4-phenylcyclohexyl)urea
CID 156827900
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-N-(3-fluorophenyl)acetamide
CID 110343512
N-[4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]sulfamoyl]phenyl]acetamide
CID 3231773
1-tert-butyl-3-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]urea
CID 170748157

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[7-[[2-(3-fluorophenyl)acetyl]amino]-3-oxo-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[7-[[2-(3-fluorophenyl)acetyl]amino]-3-oxo-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid (CID 156781373) is 2-[4-[[7-[[2-(3-fluorophenyl)acetyl]amino]-3-oxo-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[7-[[2-(3-fluorophenyl)acetyl]amino]-3-oxo-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[7-[[2-(3-fluorophenyl)acetyl]amino]-3-oxo-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid is O=C(Cc1cccc(F)c1)Nc1ccc2c(c1)OCC(=O)N2Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[7-[[2-(3-fluorophenyl)acetyl]amino]-3-oxo-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid?
The InChIKey is VKVOLHMENNUSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23FN2O5/c31-22-5-3-4-20(14-22)15-28(34)32-23-12-13-26-27(16-23)38-18-29(35)33(26)17-19-8-10-21(11-9-19)24-6-1-2-7-25(24)30(36)37/h1-14,16H,15,17-18H2,(H,32,34)(H,36,37).
What are the key properties of 2-[4-[[7-[[2-(3-fluorophenyl)acetyl]amino]-3-oxo-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid?
2-[4-[[7-[[2-(3-fluorophenyl)acetyl]amino]-3-oxo-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid has a molecular weight of 510.52 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[7-[[2-(3-fluorophenyl)acetyl]amino]-3-oxo-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 156781373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).