6-[2-[(3-fluorophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one

C23H17FN2O4 — CID 25242391

IUPAC6-[2-[(3-fluorophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3cccc(F)c3)cc2N1
InChIInChI=1S/C23H17FN2O4/c24-16-5-3-4-14(10-16)12-26-22(28)17-6-1-2-7-18(17)23(26,29)15-8-9-20-19(11-15)25-21(27)13-30-20/h1-11,29H,12-13H2,(H,25,27)
InChIKeyKDTAQSMAQLUPGB-UHFFFAOYSA-N
MW404.40 g/mol
LogP3.01
Rot. Bonds3

About 6-[2-[(3-fluorophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one

6-[2-[(3-fluorophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 25242391) has the molecular formula C23H17FN2O4 and a molecular weight of 404.40 g/mol. Its IUPAC name is 6-[2-[(3-fluorophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-[(3-fluorophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
PubChem CID25242391
Molecular FormulaC23H17FN2O4
Molecular Weight404.40 g/mol
Exact Mass404.12
IUPAC Name6-[2-[(3-fluorophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3cccc(F)c3)cc2N1
InChIInChI=1S/C23H17FN2O4/c24-16-5-3-4-14(10-16)12-26-22(28)17-6-1-2-7-18(17)23(26,29)15-8-9-20-19(11-15)25-21(27)13-30-20/h1-11,29H,12-13H2,(H,25,27)
InChIKeyKDTAQSMAQLUPGB-UHFFFAOYSA-N
XLogP3.01
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[2-[(3-fluorophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

2-[(3~{S})-7-fluoranyl-6-(2-methylpropyl)-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-~{N}-methyl-ethanamide
CID 135567452
6-(3-(4-(Chroman-8-yl)piperazin-1-yl)propoxy)isoindolin-1-one
CID 25069016
6-(4-(4-(Chroman-8-yl)piperazin-1-yl)butoxy)isoindolin-1-one
CID 25069181
US10017502, Example 3b
CID 118599714
6-Amino-3-hydroxy-2-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-ethyl}-3-phenyl-2,3-dihydro-isoindol-1-one
CID 10527868
6-[(3S)-6-(cyclohexylmethyl)-7-fluoro-3-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 155519877
6-[(3S)-7-fluoro-3-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 155527406
2-[(3S)-6-cyclopropyl-7-fluoro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
CID 155561626
N-benzyl-2-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)carbonyl]benzenecarboxamide
CID 1472700
6-[2-(3-amino-5-chlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
CID 11517405
6-[2-(5-chloro-2-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
CID 11596947
6-(2-butyl-1-hydroxy-3-oxoisoindol-1-yl)-4H-1,4-benzoxazin-3-one
CID 11696029

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(3-fluorophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-[(3-fluorophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one (CID 25242391) is 6-[2-[(3-fluorophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-[(3-fluorophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-[(3-fluorophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3cccc(F)c3)cc2N1.
What is the InChIKey of 6-[2-[(3-fluorophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is KDTAQSMAQLUPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN2O4/c24-16-5-3-4-14(10-16)12-26-22(28)17-6-1-2-7-18(17)23(26,29)15-8-9-20-19(11-15)25-21(27)13-30-20/h1-11,29H,12-13H2,(H,25,27).
What are the key properties of 6-[2-[(3-fluorophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one?
6-[2-[(3-fluorophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 404.40 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(3-fluorophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 25242391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).