4-[[4-fluoro-3-[2-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

C29H28FN5O2 — CID 126699570

IUPAC4-[[4-fluoro-3-[2-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESCc1cccc(CN2CC3CN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3C2)n1
InChIInChI=1S/C29H28FN5O2/c1-18-5-4-6-22(31-18)17-34-13-20-15-35(16-21(20)14-34)29(37)25-11-19(9-10-26(25)30)12-27-23-7-2-3-8-24(23)28(36)33-32-27/h2-11,20-21H,12-17H2,1H3,(H,33,36)
InChIKeyVBMZVZWJLDLTQF-UHFFFAOYSA-N
MW497.57 g/mol
LogP3.56
Rot. Bonds5

About 4-[[4-fluoro-3-[2-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

4-[[4-fluoro-3-[2-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 126699570) has the molecular formula C29H28FN5O2 and a molecular weight of 497.57 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[2-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-fluoro-3-[2-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
PubChem CID126699570
Molecular FormulaC29H28FN5O2
Molecular Weight497.57 g/mol
Exact Mass497.22
IUPAC Name4-[[4-fluoro-3-[2-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESCc1cccc(CN2CC3CN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3C2)n1
InChIInChI=1S/C29H28FN5O2/c1-18-5-4-6-22(31-18)17-34-13-20-15-35(16-21(20)14-34)29(37)25-11-19(9-10-26(25)30)12-27-23-7-2-3-8-24(23)28(36)33-32-27/h2-11,20-21H,12-17H2,1H3,(H,33,36)
InChIKeyVBMZVZWJLDLTQF-UHFFFAOYSA-N
XLogP3.56
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[4-fluoro-3-[2-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]-2H-phthalazin-1-one with MolForge

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Related Compounds

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-[[3-[2-(2-aminoethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 56833021
[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methylcarbamic acid
CID 175389353
4-[[3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 56832818
4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 23725625
4-[[4-fluoro-3-[4-(3-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438659
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
4-[[4-fluoro-3-[3-[[(2-methylcyclopropyl)amino]methyl]azetidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 167014969
4-[[4-fluoro-3-(pyrrole-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 141450757
4-[[4-fluoro-3-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 56649695
4-[[4-fluoro-3-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 176580620

Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-[2-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[4-fluoro-3-[2-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (CID 126699570) is 4-[[4-fluoro-3-[2-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[4-fluoro-3-[2-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[4-fluoro-3-[2-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is Cc1cccc(CN2CC3CN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3C2)n1.
What is the InChIKey of 4-[[4-fluoro-3-[2-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is VBMZVZWJLDLTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O2/c1-18-5-4-6-22(31-18)17-34-13-20-15-35(16-21(20)14-34)29(37)25-11-19(9-10-26(25)30)12-27-23-7-2-3-8-24(23)28(36)33-32-27/h2-11,20-21H,12-17H2,1H3,(H,33,36).
What are the key properties of 4-[[4-fluoro-3-[2-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
4-[[4-fluoro-3-[2-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 497.57 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-[2-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 126699570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).