6-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one

C19H15FN2O4 — CID 54119898

IUPAC6-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)COc2cc(F)c(-n3c(O)c4c(c3O)CCC=C4)cc21
InChIInChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,3,5,8-9,24-25H,4,6-7,10H2
InChIKeyNMXNMMJGNGOBPU-UHFFFAOYSA-N
MW354.34 g/mol
LogP2.35
Rot. Bonds2

About 6-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one

6-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one (PubChem CID 54119898) has the molecular formula C19H15FN2O4 and a molecular weight of 354.34 g/mol. Its IUPAC name is 6-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
PubChem CID54119898
Molecular FormulaC19H15FN2O4
Molecular Weight354.34 g/mol
Exact Mass354.10
IUPAC Name6-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)COc2cc(F)c(-n3c(O)c4c(c3O)CCC=C4)cc21
InChIInChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,3,5,8-9,24-25H,4,6-7,10H2
InChIKeyNMXNMMJGNGOBPU-UHFFFAOYSA-N
XLogP2.35
TPSA74.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

7-Fluoro-4-prop-2-ynyl-6-(4,5,6,7-tetrahydroisoindol-2-yl)-1,4-benzoxazin-3-one
CID 14823116
2,2,7-Trifluoro-4-prop-2-ynyl-6-(4,5,6,7-tetrahydroisoindol-2-yl)-1,4-benzoxazin-3-one
CID 87148607
2-[3-[4-(4-Fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
CID 90784410
1-(1,3-Dihydroxy-4,7-dihydroisoindol-2-yl)-3-[4-(4-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propan-2-one
CID 90982561
2-[3-[4-[2-(2,2,2-Trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
CID 91049142
6-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 91086019
1-[4-(2-Cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-3-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)propan-2-one
CID 91251750
2-[3-[4-(5-Fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
CID 91363324
1-(1,3-Dihydroxy-4,7-dihydroisoindol-2-yl)-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propan-2-one
CID 91387489
2-[3-[4-[4-Fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
CID 91596634
6-(1,3-Dihydroxy-4,7-dihydroisoindol-2-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 123500511
6-(2,5-Dihydroxy-3-prop-1-en-2-ylpyrrol-1-yl)-2,2,7-trifluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 123633996

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one (CID 54119898) is 6-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one is C#CCN1C(=O)COc2cc(F)c(-n3c(O)c4c(c3O)CCC=C4)cc21.
What is the InChIKey of 6-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The InChIKey is NMXNMMJGNGOBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,3,5,8-9,24-25H,4,6-7,10H2.
What are the key properties of 6-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one?
6-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one has a molecular weight of 354.34 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 54119898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).