4-[[4-fluoro-3-[3-(fluoromethyl)-5,8-dimethyl-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

C24H30F2N6O2 — CID 123131693

IUPAC4-[[4-fluoro-3-[3-(fluoromethyl)-5,8-dimethyl-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
SMILESCC1c2nnc(CF)n2C(C)CN1C(=O)c1cc(CC2NNC(=O)C3CCCCC23)ccc1F
InChIInChI=1S/C24H30F2N6O2/c1-13-12-31(14(2)22-29-28-21(11-25)32(13)22)24(34)18-9-15(7-8-19(18)26)10-20-16-5-3-4-6-17(16)23(33)30-27-20/h7-9,13-14,16-17,20,27H,3-6,10-12H2,1-2H3,(H,30,33)
InChIKeyLQWCYGYXDDYWHZ-UHFFFAOYSA-N
MW472.54 g/mol
LogP3.02
Rot. Bonds4

About 4-[[4-fluoro-3-[3-(fluoromethyl)-5,8-dimethyl-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-(fluoromethyl)-5,8-dimethyl-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 123131693) has the molecular formula C24H30F2N6O2 and a molecular weight of 472.54 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[3-(fluoromethyl)-5,8-dimethyl-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-(fluoromethyl)-5,8-dimethyl-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 CID123131693
Molecular FormulaC24H30F2N6O2
Molecular Weight472.54 g/mol
Exact Mass472.24
IUPAC Name4-[[4-fluoro-3-[3-(fluoromethyl)-5,8-dimethyl-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
SMILESCC1c2nnc(CF)n2C(C)CN1C(=O)c1cc(CC2NNC(=O)C3CCCCC23)ccc1F
InChIInChI=1S/C24H30F2N6O2/c1-13-12-31(14(2)22-29-28-21(11-25)32(13)22)24(34)18-9-15(7-8-19(18)26)10-20-16-5-3-4-6-17(16)23(33)30-27-20/h7-9,13-14,16-17,20,27H,3-6,10-12H2,1-2H3,(H,30,33)
InChIKeyLQWCYGYXDDYWHZ-UHFFFAOYSA-N
XLogP3.02
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[4-fluoro-3-[3-(fluoromethyl)-5,8-dimethyl-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-(fluoromethyl)-5,8-dimethyl-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-(fluoromethyl)-5,8-dimethyl-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 123131693) is 4-[[4-fluoro-3-[3-(fluoromethyl)-5,8-dimethyl-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-(fluoromethyl)-5,8-dimethyl-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-(fluoromethyl)-5,8-dimethyl-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 CC1c2nnc(CF)n2C(C)CN1C(=O)c1cc(CC2NNC(=O)C3CCCCC23)ccc1F.
What is the InChIKey of 4-[[4-fluoro-3-[3-(fluoromethyl)-5,8-dimethyl-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 LQWCYGYXDDYWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N6O2/c1-13-12-31(14(2)22-29-28-21(11-25)32(13)22)24(34)18-9-15(7-8-19(18)26)10-20-16-5-3-4-6-17(16)23(33)30-27-20/h7-9,13-14,16-17,20,27H,3-6,10-12H2,1-2H3,(H,30,33).
What are the key properties of 4-[[4-fluoro-3-[3-(fluoromethyl)-5,8-dimethyl-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-(fluoromethyl)-5,8-dimethyl-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 472.54 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-[3-(fluoromethyl)-5,8-dimethyl-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 123131693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).