4-[[3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one

C23H24FN3O3 — CID 90815331

IUPAC4-[[3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
SMILESO=c1[nH]nc(Cc2ccc(F)c(-n3c(O)c4c(c3O)CCCC4)c2)c2c1CCCC2
InChIInChI=1S/C23H24FN3O3/c24-18-10-9-13(11-19-14-5-1-2-6-15(14)21(28)26-25-19)12-20(18)27-22(29)16-7-3-4-8-17(16)23(27)30/h9-10,12,29-30H,1-8,11H2,(H,26,28)
InChIKeyVUDYXUWEANHCDC-UHFFFAOYSA-N
MW409.46 g/mol
LogP3.46
Rot. Bonds3

About 4-[[3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one

4-[[3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (PubChem CID 90815331) has the molecular formula C23H24FN3O3 and a molecular weight of 409.46 g/mol. Its IUPAC name is 4-[[3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
PubChem CID90815331
Molecular FormulaC23H24FN3O3
Molecular Weight409.46 g/mol
Exact Mass409.18
IUPAC Name4-[[3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
SMILESO=c1[nH]nc(Cc2ccc(F)c(-n3c(O)c4c(c3O)CCCC4)c2)c2c1CCCC2
InChIInChI=1S/C23H24FN3O3/c24-18-10-9-13(11-19-14-5-1-2-6-15(14)21(28)26-25-19)12-20(18)27-22(29)16-7-3-4-8-17(16)23(27)30/h9-10,12,29-30H,1-8,11H2,(H,26,28)
InChIKeyVUDYXUWEANHCDC-UHFFFAOYSA-N
XLogP3.46
TPSA91.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[3-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dihydroisoindol-2-yl]phenyl]methyl]-2H-phthalazin-1-one
CID 90714125
1-(2-Fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)phenyl)-3-methylpyrrolidine-2,5-dione
CID 90763281
N-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)-4-(trifluoromethyl)benzamide
CID 90826898
N-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-1(9),2,5-trien-4-yl)-4-(trifluoromethyl)benzamide
CID 90829914
4-[[4-fluoro-3-(3-hex-2-enyl-2,5-dihydroxypyrrol-1-yl)phenyl]methyl]-2H-phthalazin-1-one
CID 90879100
1-(2-Fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)phenyl)-3-phenylpyrrolidine-2,5-dione
CID 90927523
3-[2-Fluoro-5-(4-oxo-3,4-dihydro-phthalazin-1-ylmethyl)-phenyl]-3-aza-bicyclo[3.1.0]hexane-2,4-dione
CID 90987340
4-[[3-(2,5-dihydroxypyrrol-1-yl)-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 91038758
4-[[3-(3-benzyl-2,5-dihydroxypyrrol-1-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 91061884
1-[2-Fluoro-5-(4-oxo-3,4-dihydro-phthalazin-1-ylmethyl)-phenyl]-pyrrolidine-2,5-dione
CID 91151129
N-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-4-yl)-4-(trifluoromethyl)benzamide
CID 91358645
4-[[3-(2,5-dihydroxy-3-non-2-enylpyrrol-1-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 91433981

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (CID 90815331) is 4-[[3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one is O=c1[nH]nc(Cc2ccc(F)c(-n3c(O)c4c(c3O)CCCC4)c2)c2c1CCCC2.
What is the InChIKey of 4-[[3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The InChIKey is VUDYXUWEANHCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O3/c24-18-10-9-13(11-19-14-5-1-2-6-15(14)21(28)26-25-19)12-20(18)27-22(29)16-7-3-4-8-17(16)23(27)30/h9-10,12,29-30H,1-8,11H2,(H,26,28).
What are the key properties of 4-[[3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
4-[[3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one has a molecular weight of 409.46 g/mol, XLogP of 3.46, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one is sourced from PubChem (CID 90815331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).