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

C25H29FN8O2 — CID 138374924

IUPAC4-[[4-fluoro-3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
SMILESO=C1NNC(Cc2ccc(F)c(C(=O)N3CCN(c4ccc5n[nH]nc5n4)CC3)c2)C2CCCCC12
InChIInChI=1S/C25H29FN8O2/c26-19-6-5-15(14-21-16-3-1-2-4-17(16)24(35)31-28-21)13-18(19)25(36)34-11-9-33(10-12-34)22-8-7-20-23(27-22)30-32-29-20/h5-8,13,16-17,21,28H,1-4,9-12,14H2,(H,31,35)(H,27,29,30,32)
InChIKeyYCVFVLOLQICCMK-UHFFFAOYSA-N
MW492.56 g/mol
LogP1.81
Rot. Bonds4

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

4-[[4-fluoro-3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one (PubChem CID 138374924) has the molecular formula C25H29FN8O2 and a molecular weight of 492.56 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-fluoro-3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
PubChem CID138374924
Molecular FormulaC25H29FN8O2
Molecular Weight492.56 g/mol
Exact Mass492.24
IUPAC Name4-[[4-fluoro-3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
SMILESO=C1NNC(Cc2ccc(F)c(C(=O)N3CCN(c4ccc5n[nH]nc5n4)CC3)c2)C2CCCCC12
InChIInChI=1S/C25H29FN8O2/c26-19-6-5-15(14-21-16-3-1-2-4-17(16)24(35)31-28-21)13-18(19)25(36)34-11-9-33(10-12-34)22-8-7-20-23(27-22)30-32-29-20/h5-8,13,16-17,21,28H,1-4,9-12,14H2,(H,31,35)(H,27,29,30,32)
InChIKeyYCVFVLOLQICCMK-UHFFFAOYSA-N
XLogP1.81
TPSA119.14 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 ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[4-fluoro-3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-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-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
The IUPAC name of 4-[[4-fluoro-3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one (CID 138374924) is 4-[[4-fluoro-3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-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-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
The canonical SMILES for 4-[[4-fluoro-3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one is O=C1NNC(Cc2ccc(F)c(C(=O)N3CCN(c4ccc5n[nH]nc5n4)CC3)c2)C2CCCCC12.
What is the InChIKey of 4-[[4-fluoro-3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
The InChIKey is YCVFVLOLQICCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN8O2/c26-19-6-5-15(14-21-16-3-1-2-4-17(16)24(35)31-28-21)13-18(19)25(36)34-11-9-33(10-12-34)22-8-7-20-23(27-22)30-32-29-20/h5-8,13,16-17,21,28H,1-4,9-12,14H2,(H,31,35)(H,27,29,30,32).
What are the key properties of 4-[[4-fluoro-3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
4-[[4-fluoro-3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-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 1.81, 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-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one is sourced from PubChem (CID 138374924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).