4-[[4-fluoro-3-[5-methoxy-3-(trifluoromethyl)-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

C23H26F4N6O3 — CID 123131684

IUPAC4-[[4-fluoro-3-[5-methoxy-3-(trifluoromethyl)-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
SMILESCOC1CN(C(=O)c2cc(CC3NNC(=O)C4CCCCC34)ccc2F)Cc2nnc(C(F)(F)F)n21
InChIInChI=1S/C23H26F4N6O3/c1-36-19-11-32(10-18-29-31-22(33(18)19)23(25,26)27)21(35)15-8-12(6-7-16(15)24)9-17-13-4-2-3-5-14(13)20(34)30-28-17/h6-8,13-14,17,19,28H,2-5,9-11H2,1H3,(H,30,34)
InChIKeyNMOXGQIQTABSAN-UHFFFAOYSA-N
MW510.49 g/mol
LogP2.59
Rot. Bonds4

About 4-[[4-fluoro-3-[5-methoxy-3-(trifluoromethyl)-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-[5-methoxy-3-(trifluoromethyl)-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 123131684) has the molecular formula C23H26F4N6O3 and a molecular weight of 510.49 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[5-methoxy-3-(trifluoromethyl)-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-[5-methoxy-3-(trifluoromethyl)-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 CID123131684
Molecular FormulaC23H26F4N6O3
Molecular Weight510.49 g/mol
Exact Mass510.20
IUPAC Name4-[[4-fluoro-3-[5-methoxy-3-(trifluoromethyl)-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
SMILESCOC1CN(C(=O)c2cc(CC3NNC(=O)C4CCCCC34)ccc2F)Cc2nnc(C(F)(F)F)n21
InChIInChI=1S/C23H26F4N6O3/c1-36-19-11-32(10-18-29-31-22(33(18)19)23(25,26)27)21(35)15-8-12(6-7-16(15)24)9-17-13-4-2-3-5-14(13)20(34)30-28-17/h6-8,13-14,17,19,28H,2-5,9-11H2,1H3,(H,30,34)
InChIKeyNMOXGQIQTABSAN-UHFFFAOYSA-N
XLogP2.59
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.49
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[4-fluoro-3-[5-methoxy-3-(trifluoromethyl)-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-[5-methoxy-3-(trifluoromethyl)-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-[5-methoxy-3-(trifluoromethyl)-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 123131684) is 4-[[4-fluoro-3-[5-methoxy-3-(trifluoromethyl)-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-[5-methoxy-3-(trifluoromethyl)-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-[5-methoxy-3-(trifluoromethyl)-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 COC1CN(C(=O)c2cc(CC3NNC(=O)C4CCCCC34)ccc2F)Cc2nnc(C(F)(F)F)n21.
What is the InChIKey of 4-[[4-fluoro-3-[5-methoxy-3-(trifluoromethyl)-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 NMOXGQIQTABSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F4N6O3/c1-36-19-11-32(10-18-29-31-22(33(18)19)23(25,26)27)21(35)15-8-12(6-7-16(15)24)9-17-13-4-2-3-5-14(13)20(34)30-28-17/h6-8,13-14,17,19,28H,2-5,9-11H2,1H3,(H,30,34).
What are the key properties of 4-[[4-fluoro-3-[5-methoxy-3-(trifluoromethyl)-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-[5-methoxy-3-(trifluoromethyl)-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 510.49 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-[5-methoxy-3-(trifluoromethyl)-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 123131684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).