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

C31H29FN6O5 — CID 140912447

IUPAC4-[[4-fluoro-3-[5-methyl-3-(3,4,5-trimethoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESCOc1cc(-c2nnc3n2C(C)CN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)cc(OC)c1OC
InChIInChI=1S/C31H29FN6O5/c1-17-15-37(16-27-34-35-29(38(17)27)19-13-25(41-2)28(43-4)26(14-19)42-3)31(40)22-11-18(9-10-23(22)32)12-24-20-7-5-6-8-21(20)30(39)36-33-24/h5-11,13-14,17H,12,15-16H2,1-4H3,(H,36,39)
InChIKeyZUZRLXCYZQIIMX-UHFFFAOYSA-N
MW584.61 g/mol
LogP4.15
Rot. Bonds7

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

4-[[4-fluoro-3-[5-methyl-3-(3,4,5-trimethoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 140912447) has the molecular formula C31H29FN6O5 and a molecular weight of 584.61 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[5-methyl-3-(3,4,5-trimethoxyphenyl)-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-[5-methyl-3-(3,4,5-trimethoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
PubChem CID140912447
Molecular FormulaC31H29FN6O5
Molecular Weight584.61 g/mol
Exact Mass584.22
IUPAC Name4-[[4-fluoro-3-[5-methyl-3-(3,4,5-trimethoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESCOc1cc(-c2nnc3n2C(C)CN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)cc(OC)c1OC
InChIInChI=1S/C31H29FN6O5/c1-17-15-37(16-27-34-35-29(38(17)27)19-13-25(41-2)28(43-4)26(14-19)42-3)31(40)22-11-18(9-10-23(22)32)12-24-20-7-5-6-8-21(20)30(39)36-33-24/h5-11,13-14,17H,12,15-16H2,1-4H3,(H,36,39)
InChIKeyZUZRLXCYZQIIMX-UHFFFAOYSA-N
XLogP4.15
TPSA124.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.61
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[[4-fluoro-3-[5-methyl-3-(3,4,5-trimethoxyphenyl)-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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Launch Full Analysis

Related Compounds

ethyl 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate
CID 140912470
4-[[4-fluoro-3-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 72736758
4-[[4-fluoro-3-[5-methoxy-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 73052004
4-[[4-fluoro-3-(3-methoxy-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 129262094
4-[[4-fluoro-3-(3,5,5-trimethyl-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 118944553
4-[[4-fluoro-3-[4-(2-methoxyphenyl)-3-oxopiperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 57405915
4-[[3-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 76683769
4-[[4-fluoro-3-[3-(2-hydroxypropan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 129261549
4-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 56833254
[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methylcarbamic acid
CID 175389353
4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 11726399
4-[[4-fluoro-3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438657

Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-[5-methyl-3-(3,4,5-trimethoxyphenyl)-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-[5-methyl-3-(3,4,5-trimethoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (CID 140912447) is 4-[[4-fluoro-3-[5-methyl-3-(3,4,5-trimethoxyphenyl)-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-[5-methyl-3-(3,4,5-trimethoxyphenyl)-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-[5-methyl-3-(3,4,5-trimethoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is COc1cc(-c2nnc3n2C(C)CN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)cc(OC)c1OC.
What is the InChIKey of 4-[[4-fluoro-3-[5-methyl-3-(3,4,5-trimethoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is ZUZRLXCYZQIIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN6O5/c1-17-15-37(16-27-34-35-29(38(17)27)19-13-25(41-2)28(43-4)26(14-19)42-3)31(40)22-11-18(9-10-23(22)32)12-24-20-7-5-6-8-21(20)30(39)36-33-24/h5-11,13-14,17H,12,15-16H2,1-4H3,(H,36,39).
What are the key properties of 4-[[4-fluoro-3-[5-methyl-3-(3,4,5-trimethoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
4-[[4-fluoro-3-[5-methyl-3-(3,4,5-trimethoxyphenyl)-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 584.61 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-[5-methyl-3-(3,4,5-trimethoxyphenyl)-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 140912447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).