7-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one

C21H27FN8O2 — CID 129012679

IUPAC7-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESCn1cc(C2CC3C(CC2F)NNC3c2cc(N3CCN4C(=O)OCC4C3)ncn2)cn1
InChIInChI=1S/C21H27FN8O2/c1-28-8-12(7-25-28)14-4-15-17(5-16(14)22)26-27-20(15)18-6-19(24-11-23-18)29-2-3-30-13(9-29)10-32-21(30)31/h6-8,11,13-17,20,26-27H,2-5,9-10H2,1H3
InChIKeyFRMDVYFWQOMIPS-UHFFFAOYSA-N
MW442.50 g/mol
LogP0.90
Rot. Bonds3

About 7-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one

7-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one (PubChem CID 129012679) has the molecular formula C21H27FN8O2 and a molecular weight of 442.50 g/mol. Its IUPAC name is 7-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one.

Molecular Properties

Compound Name7-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
PubChem CID129012679
Molecular FormulaC21H27FN8O2
Molecular Weight442.50 g/mol
Exact Mass442.22
IUPAC Name7-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESCn1cc(C2CC3C(CC2F)NNC3c2cc(N3CCN4C(=O)OCC4C3)ncn2)cn1
InChIInChI=1S/C21H27FN8O2/c1-28-8-12(7-25-28)14-4-15-17(5-16(14)22)26-27-20(15)18-6-19(24-11-23-18)29-2-3-30-13(9-29)10-32-21(30)31/h6-8,11,13-17,20,26-27H,2-5,9-10H2,1H3
InChIKeyFRMDVYFWQOMIPS-UHFFFAOYSA-N
XLogP0.90
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The IUPAC name of 7-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one (CID 129012679) is 7-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one.
What is the SMILES notation for 7-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The canonical SMILES for 7-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one is Cn1cc(C2CC3C(CC2F)NNC3c2cc(N3CCN4C(=O)OCC4C3)ncn2)cn1.
What is the InChIKey of 7-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The InChIKey is FRMDVYFWQOMIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN8O2/c1-28-8-12(7-25-28)14-4-15-17(5-16(14)22)26-27-20(15)18-6-19(24-11-23-18)29-2-3-30-13(9-29)10-32-21(30)31/h6-8,11,13-17,20,26-27H,2-5,9-10H2,1H3.
What are the key properties of 7-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
7-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one has a molecular weight of 442.50 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one is sourced from PubChem (CID 129012679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).