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

C19H18FN3O3 — CID 91038758

IUPAC4-[[3-(2,5-dihydroxypyrrol-1-yl)-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
SMILESO=c1[nH]nc(Cc2ccc(F)c(-n3c(O)ccc3O)c2)c2c1CCCC2
InChIInChI=1S/C19H18FN3O3/c20-14-6-5-11(10-16(14)23-17(24)7-8-18(23)25)9-15-12-3-1-2-4-13(12)19(26)22-21-15/h5-8,10,24-25H,1-4,9H2,(H,22,26)
InChIKeyMQEJMCSITLQDJJ-UHFFFAOYSA-N
MW355.37 g/mol
LogP2.58
Rot. Bonds3

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

4-[[3-(2,5-dihydroxypyrrol-1-yl)-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (PubChem CID 91038758) has the molecular formula C19H18FN3O3 and a molecular weight of 355.37 g/mol. Its IUPAC name is 4-[[3-(2,5-dihydroxypyrrol-1-yl)-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-(2,5-dihydroxypyrrol-1-yl)-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
PubChem CID91038758
Molecular FormulaC19H18FN3O3
Molecular Weight355.37 g/mol
Exact Mass355.13
IUPAC Name4-[[3-(2,5-dihydroxypyrrol-1-yl)-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
SMILESO=c1[nH]nc(Cc2ccc(F)c(-n3c(O)ccc3O)c2)c2c1CCCC2
InChIInChI=1S/C19H18FN3O3/c20-14-6-5-11(10-16(14)23-17(24)7-8-18(23)25)9-15-12-3-1-2-4-13(12)19(26)22-21-15/h5-8,10,24-25H,1-4,9H2,(H,22,26)
InChIKeyMQEJMCSITLQDJJ-UHFFFAOYSA-N
XLogP2.58
TPSA91.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2,5-dihydroxypyrrol-1-yl)-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-(2,5-dihydroxypyrrol-1-yl)-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (CID 91038758) is 4-[[3-(2,5-dihydroxypyrrol-1-yl)-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-(2,5-dihydroxypyrrol-1-yl)-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-(2,5-dihydroxypyrrol-1-yl)-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one is O=c1[nH]nc(Cc2ccc(F)c(-n3c(O)ccc3O)c2)c2c1CCCC2.
What is the InChIKey of 4-[[3-(2,5-dihydroxypyrrol-1-yl)-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The InChIKey is MQEJMCSITLQDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O3/c20-14-6-5-11(10-16(14)23-17(24)7-8-18(23)25)9-15-12-3-1-2-4-13(12)19(26)22-21-15/h5-8,10,24-25H,1-4,9H2,(H,22,26).
What are the key properties of 4-[[3-(2,5-dihydroxypyrrol-1-yl)-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
4-[[3-(2,5-dihydroxypyrrol-1-yl)-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one has a molecular weight of 355.37 g/mol, XLogP of 2.58, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2,5-dihydroxypyrrol-1-yl)-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one is sourced from PubChem (CID 91038758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).