7-[5-[3-(3-fluorophenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

C25H23FN8O — CID 122621799

IUPAC7-[5-[3-(3-fluorophenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESO=C1NCC2CN(c3ncc(-c4ccc5nc6n(c5n4)C(c4cccc(F)c4)CC6)cn3)CCN12
InChIInChI=1S/C25H23FN8O/c26-17-3-1-2-15(10-17)21-6-7-22-30-20-5-4-19(31-23(20)34(21)22)16-11-27-24(28-12-16)32-8-9-33-18(14-32)13-29-25(33)35/h1-5,10-12,18,21H,6-9,13-14H2,(H,29,35)
InChIKeyCLFLECFXHWLAFJ-UHFFFAOYSA-N
MW470.51 g/mol
LogP2.78
Rot. Bonds3

About 7-[5-[3-(3-fluorophenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

7-[5-[3-(3-fluorophenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (PubChem CID 122621799) has the molecular formula C25H23FN8O and a molecular weight of 470.51 g/mol. Its IUPAC name is 7-[5-[3-(3-fluorophenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.

Molecular Properties

Compound Name7-[5-[3-(3-fluorophenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
PubChem CID122621799
Molecular FormulaC25H23FN8O
Molecular Weight470.51 g/mol
Exact Mass470.20
IUPAC Name7-[5-[3-(3-fluorophenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESO=C1NCC2CN(c3ncc(-c4ccc5nc6n(c5n4)C(c4cccc(F)c4)CC6)cn3)CCN12
InChIInChI=1S/C25H23FN8O/c26-17-3-1-2-15(10-17)21-6-7-22-30-20-5-4-19(31-23(20)34(21)22)16-11-27-24(28-12-16)32-8-9-33-18(14-32)13-29-25(33)35/h1-5,10-12,18,21H,6-9,13-14H2,(H,29,35)
InChIKeyCLFLECFXHWLAFJ-UHFFFAOYSA-N
XLogP2.78
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-[5-[3-(3-fluorophenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[5-[3-(3-fluorophenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The IUPAC name of 7-[5-[3-(3-fluorophenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (CID 122621799) is 7-[5-[3-(3-fluorophenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.
What is the SMILES notation for 7-[5-[3-(3-fluorophenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The canonical SMILES for 7-[5-[3-(3-fluorophenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is O=C1NCC2CN(c3ncc(-c4ccc5nc6n(c5n4)C(c4cccc(F)c4)CC6)cn3)CCN12.
What is the InChIKey of 7-[5-[3-(3-fluorophenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The InChIKey is CLFLECFXHWLAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN8O/c26-17-3-1-2-15(10-17)21-6-7-22-30-20-5-4-19(31-23(20)34(21)22)16-11-27-24(28-12-16)32-8-9-33-18(14-32)13-29-25(33)35/h1-5,10-12,18,21H,6-9,13-14H2,(H,29,35).
What are the key properties of 7-[5-[3-(3-fluorophenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
7-[5-[3-(3-fluorophenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one has a molecular weight of 470.51 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[3-(3-fluorophenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is sourced from PubChem (CID 122621799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).