2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazin-7-one

C21H11F7N6O3 — CID 90446001

IUPAC2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazin-7-one
SMILESO=C1Nc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2OC1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H11F7N6O3/c22-11-4-2-1-3-10(11)9-34-14(12-5-6-36-33-12)7-13(32-34)16-29-8-15-17(30-16)31-18(35)19(37-15,20(23,24)25)21(26,27)28/h1-8H,9H2,(H,29,30,31,35)
InChIKeyHHHHNXUVIXGTQP-UHFFFAOYSA-N
MW528.34 g/mol
LogP4.38
Rot. Bonds4

About 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazin-7-one

2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazin-7-one (PubChem CID 90446001) has the molecular formula C21H11F7N6O3 and a molecular weight of 528.34 g/mol. Its IUPAC name is 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazin-7-one.

Molecular Properties

Compound Name2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazin-7-one
PubChem CID90446001
Molecular FormulaC21H11F7N6O3
Molecular Weight528.34 g/mol
Exact Mass528.08
IUPAC Name2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazin-7-one
SMILESO=C1Nc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2OC1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H11F7N6O3/c22-11-4-2-1-3-10(11)9-34-14(12-5-6-36-33-12)7-13(32-34)16-29-8-15-17(30-16)31-18(35)19(37-15,20(23,24)25)21(26,27)28/h1-8H,9H2,(H,29,30,31,35)
InChIKeyHHHHNXUVIXGTQP-UHFFFAOYSA-N
XLogP4.38
TPSA107.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.34
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazin-7-one?
The IUPAC name of 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazin-7-one (CID 90446001) is 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazin-7-one.
What is the SMILES notation for 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazin-7-one?
The canonical SMILES for 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazin-7-one is O=C1Nc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2OC1(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazin-7-one?
The InChIKey is HHHHNXUVIXGTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F7N6O3/c22-11-4-2-1-3-10(11)9-34-14(12-5-6-36-33-12)7-13(32-34)16-29-8-15-17(30-16)31-18(35)19(37-15,20(23,24)25)21(26,27)28/h1-8H,9H2,(H,29,30,31,35).
What are the key properties of 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazin-7-one?
2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazin-7-one has a molecular weight of 528.34 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazin-7-one is sourced from PubChem (CID 90446001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).