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

C25H29FN8O2 — CID 155295497

IUPAC4-[[4-fluoro-3-[3-(1H-imidazol-2-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
SMILESCC1CN(C(=O)c2cc(CC3NNC(=O)C4CCCCC34)ccc2F)Cc2nnc(-c3ncc[nH]3)n21
InChIInChI=1S/C25H29FN8O2/c1-14-12-33(13-21-30-31-23(34(14)21)22-27-8-9-28-22)25(36)18-10-15(6-7-19(18)26)11-20-16-4-2-3-5-17(16)24(35)32-29-20/h6-10,14,16-17,20,29H,2-5,11-13H2,1H3,(H,27,28)(H,32,35)
InChIKeyDWVMEDFYUBLQJK-UHFFFAOYSA-N
MW492.56 g/mol
LogP2.38
Rot. Bonds4

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

4-[[4-fluoro-3-[3-(1H-imidazol-2-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one (PubChem CID 155295497) has the molecular formula C25H29FN8O2 and a molecular weight of 492.56 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[3-(1H-imidazol-2-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-fluoro-3-[3-(1H-imidazol-2-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
PubChem CID155295497
Molecular FormulaC25H29FN8O2
Molecular Weight492.56 g/mol
Exact Mass492.24
IUPAC Name4-[[4-fluoro-3-[3-(1H-imidazol-2-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
SMILESCC1CN(C(=O)c2cc(CC3NNC(=O)C4CCCCC34)ccc2F)Cc2nnc(-c3ncc[nH]3)n21
InChIInChI=1S/C25H29FN8O2/c1-14-12-33(13-21-30-31-23(34(14)21)22-27-8-9-28-22)25(36)18-10-15(6-7-19(18)26)11-20-16-4-2-3-5-17(16)24(35)32-29-20/h6-10,14,16-17,20,29H,2-5,11-13H2,1H3,(H,27,28)(H,32,35)
InChIKeyDWVMEDFYUBLQJK-UHFFFAOYSA-N
XLogP2.38
TPSA120.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-[3-(1H-imidazol-2-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
The IUPAC name of 4-[[4-fluoro-3-[3-(1H-imidazol-2-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one (CID 155295497) is 4-[[4-fluoro-3-[3-(1H-imidazol-2-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[4-fluoro-3-[3-(1H-imidazol-2-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
The canonical SMILES for 4-[[4-fluoro-3-[3-(1H-imidazol-2-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one is CC1CN(C(=O)c2cc(CC3NNC(=O)C4CCCCC34)ccc2F)Cc2nnc(-c3ncc[nH]3)n21.
What is the InChIKey of 4-[[4-fluoro-3-[3-(1H-imidazol-2-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
The InChIKey is DWVMEDFYUBLQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN8O2/c1-14-12-33(13-21-30-31-23(34(14)21)22-27-8-9-28-22)25(36)18-10-15(6-7-19(18)26)11-20-16-4-2-3-5-17(16)24(35)32-29-20/h6-10,14,16-17,20,29H,2-5,11-13H2,1H3,(H,27,28)(H,32,35).
What are the key properties of 4-[[4-fluoro-3-[3-(1H-imidazol-2-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
4-[[4-fluoro-3-[3-(1H-imidazol-2-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one has a molecular weight of 492.56 g/mol, XLogP of 2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-[3-(1H-imidazol-2-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one is sourced from PubChem (CID 155295497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).