7-[5-[13-(2-fluorophenyl)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

C25H23FN8O2 — CID 122629831

IUPAC7-[5-[13-(2-fluorophenyl)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESO=C1NCC2CN(c3ncc(-c4ccc5nc6n(c5n4)C(c4ccccc4F)COC6)cn3)CCN12
InChIInChI=1S/C25H23FN8O2/c26-18-4-2-1-3-17(18)21-13-36-14-22-30-20-6-5-19(31-23(20)34(21)22)15-9-27-24(28-10-15)32-7-8-33-16(12-32)11-29-25(33)35/h1-6,9-10,16,21H,7-8,11-14H2,(H,29,35)
InChIKeyHZODNIRVBFNWLW-UHFFFAOYSA-N
MW486.51 g/mol
LogP2.36
Rot. Bonds3

About 7-[5-[13-(2-fluorophenyl)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

7-[5-[13-(2-fluorophenyl)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (PubChem CID 122629831) has the molecular formula C25H23FN8O2 and a molecular weight of 486.51 g/mol. Its IUPAC name is 7-[5-[13-(2-fluorophenyl)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.

Molecular Properties

Compound Name7-[5-[13-(2-fluorophenyl)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
PubChem CID122629831
Molecular FormulaC25H23FN8O2
Molecular Weight486.51 g/mol
Exact Mass486.19
IUPAC Name7-[5-[13-(2-fluorophenyl)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESO=C1NCC2CN(c3ncc(-c4ccc5nc6n(c5n4)C(c4ccccc4F)COC6)cn3)CCN12
InChIInChI=1S/C25H23FN8O2/c26-18-4-2-1-3-17(18)21-13-36-14-22-30-20-6-5-19(31-23(20)34(21)22)15-9-27-24(28-10-15)32-7-8-33-16(12-32)11-29-25(33)35/h1-6,9-10,16,21H,7-8,11-14H2,(H,29,35)
InChIKeyHZODNIRVBFNWLW-UHFFFAOYSA-N
XLogP2.36
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-[5-[13-(2-fluorophenyl)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-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-[13-(2-fluorophenyl)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The IUPAC name of 7-[5-[13-(2-fluorophenyl)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (CID 122629831) is 7-[5-[13-(2-fluorophenyl)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-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-[13-(2-fluorophenyl)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The canonical SMILES for 7-[5-[13-(2-fluorophenyl)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is O=C1NCC2CN(c3ncc(-c4ccc5nc6n(c5n4)C(c4ccccc4F)COC6)cn3)CCN12.
What is the InChIKey of 7-[5-[13-(2-fluorophenyl)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The InChIKey is HZODNIRVBFNWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN8O2/c26-18-4-2-1-3-17(18)21-13-36-14-22-30-20-6-5-19(31-23(20)34(21)22)15-9-27-24(28-10-15)32-7-8-33-16(12-32)11-29-25(33)35/h1-6,9-10,16,21H,7-8,11-14H2,(H,29,35).
What are the key properties of 7-[5-[13-(2-fluorophenyl)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
7-[5-[13-(2-fluorophenyl)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one has a molecular weight of 486.51 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[13-(2-fluorophenyl)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is sourced from PubChem (CID 122629831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).