4-[[3-(2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-dien-3-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one

C20H14FN3O3 — CID 90987340

IUPAC4-[[3-(2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-dien-3-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(Cc2ccc(F)c(-n3c(O)c4c(c3O)C4)c2)c2ccccc12
InChIInChI=1S/C20H14FN3O3/c21-15-6-5-10(8-17(15)24-19(26)13-9-14(13)20(24)27)7-16-11-3-1-2-4-12(11)18(25)23-22-16/h1-6,8,26-27H,7,9H2,(H,23,25)
InChIKeyYYAKDDGQMGWMPK-UHFFFAOYSA-N
MW363.35 g/mol
LogP2.76
Rot. Bonds3

About 4-[[3-(2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-dien-3-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one

4-[[3-(2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-dien-3-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one (PubChem CID 90987340) has the molecular formula C20H14FN3O3 and a molecular weight of 363.35 g/mol. Its IUPAC name is 4-[[3-(2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-dien-3-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-(2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-dien-3-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
PubChem CID90987340
Molecular FormulaC20H14FN3O3
Molecular Weight363.35 g/mol
Exact Mass363.10
IUPAC Name4-[[3-(2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-dien-3-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(Cc2ccc(F)c(-n3c(O)c4c(c3O)C4)c2)c2ccccc12
InChIInChI=1S/C20H14FN3O3/c21-15-6-5-10(8-17(15)24-19(26)13-9-14(13)20(24)27)7-16-11-3-1-2-4-12(11)18(25)23-22-16/h1-6,8,26-27H,7,9H2,(H,23,25)
InChIKeyYYAKDDGQMGWMPK-UHFFFAOYSA-N
XLogP2.76
TPSA91.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[3-(2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-dien-3-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-dien-3-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-(2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-dien-3-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one (CID 90987340) is 4-[[3-(2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-dien-3-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-(2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-dien-3-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-(2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-dien-3-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one is O=c1[nH]nc(Cc2ccc(F)c(-n3c(O)c4c(c3O)C4)c2)c2ccccc12.
What is the InChIKey of 4-[[3-(2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-dien-3-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is YYAKDDGQMGWMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O3/c21-15-6-5-10(8-17(15)24-19(26)13-9-14(13)20(24)27)7-16-11-3-1-2-4-12(11)18(25)23-22-16/h1-6,8,26-27H,7,9H2,(H,23,25).
What are the key properties of 4-[[3-(2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-dien-3-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
4-[[3-(2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-dien-3-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 363.35 g/mol, XLogP of 2.76, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-dien-3-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 90987340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).