4-[[4-fluoro-3-[3-[4-(hydroxymethyl)cyclopenta-1,3-dien-1-yl]-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

C28H25FN6O3 — CID 140912428

IUPAC4-[[4-fluoro-3-[3-[4-(hydroxymethyl)cyclopenta-1,3-dien-1-yl]-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESCC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(C3=CC=C(CO)C3)n21
InChIInChI=1S/C28H25FN6O3/c1-16-13-34(14-25-31-32-26(35(16)25)19-8-6-18(10-19)15-36)28(38)22-11-17(7-9-23(22)29)12-24-20-4-2-3-5-21(20)27(37)33-30-24/h2-9,11,16,36H,10,12-15H2,1H3,(H,33,37)
InChIKeyURXKBEMICQDSMT-UHFFFAOYSA-N
MW512.55 g/mol
LogP3.17
Rot. Bonds5

About 4-[[4-fluoro-3-[3-[4-(hydroxymethyl)cyclopenta-1,3-dien-1-yl]-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

4-[[4-fluoro-3-[3-[4-(hydroxymethyl)cyclopenta-1,3-dien-1-yl]-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 140912428) has the molecular formula C28H25FN6O3 and a molecular weight of 512.55 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[3-[4-(hydroxymethyl)cyclopenta-1,3-dien-1-yl]-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-fluoro-3-[3-[4-(hydroxymethyl)cyclopenta-1,3-dien-1-yl]-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
PubChem CID140912428
Molecular FormulaC28H25FN6O3
Molecular Weight512.55 g/mol
Exact Mass512.20
IUPAC Name4-[[4-fluoro-3-[3-[4-(hydroxymethyl)cyclopenta-1,3-dien-1-yl]-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESCC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(C3=CC=C(CO)C3)n21
InChIInChI=1S/C28H25FN6O3/c1-16-13-34(14-25-31-32-26(35(16)25)19-8-6-18(10-19)15-36)28(38)22-11-17(7-9-23(22)29)12-24-20-4-2-3-5-21(20)27(37)33-30-24/h2-9,11,16,36H,10,12-15H2,1H3,(H,33,37)
InChIKeyURXKBEMICQDSMT-UHFFFAOYSA-N
XLogP3.17
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.55
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[4-fluoro-3-[3-[4-(hydroxymethyl)cyclopenta-1,3-dien-1-yl]-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-[3-[4-(hydroxymethyl)cyclopenta-1,3-dien-1-yl]-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[4-fluoro-3-[3-[4-(hydroxymethyl)cyclopenta-1,3-dien-1-yl]-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (CID 140912428) is 4-[[4-fluoro-3-[3-[4-(hydroxymethyl)cyclopenta-1,3-dien-1-yl]-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[4-fluoro-3-[3-[4-(hydroxymethyl)cyclopenta-1,3-dien-1-yl]-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[4-fluoro-3-[3-[4-(hydroxymethyl)cyclopenta-1,3-dien-1-yl]-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(C3=CC=C(CO)C3)n21.
What is the InChIKey of 4-[[4-fluoro-3-[3-[4-(hydroxymethyl)cyclopenta-1,3-dien-1-yl]-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is URXKBEMICQDSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN6O3/c1-16-13-34(14-25-31-32-26(35(16)25)19-8-6-18(10-19)15-36)28(38)22-11-17(7-9-23(22)29)12-24-20-4-2-3-5-21(20)27(37)33-30-24/h2-9,11,16,36H,10,12-15H2,1H3,(H,33,37).
What are the key properties of 4-[[4-fluoro-3-[3-[4-(hydroxymethyl)cyclopenta-1,3-dien-1-yl]-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
4-[[4-fluoro-3-[3-[4-(hydroxymethyl)cyclopenta-1,3-dien-1-yl]-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 512.55 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-[3-[4-(hydroxymethyl)cyclopenta-1,3-dien-1-yl]-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 140912428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).