(5S)-5-(2-phenylethyl)-2-[2-(trifluoromethyl)phenyl]-5,6-dihydropyrazolo[3,4-e][1,3]oxazin-7-one

C20H16F3N3O2 — CID 8008711

IUPAC(5S)-5-(2-phenylethyl)-2-[2-(trifluoromethyl)phenyl]-5,6-dihydropyrazolo[3,4-e][1,3]oxazin-7-one
SMILESO=C1N[C@H](CCc2ccccc2)Oc2cn(-c3ccccc3C(F)(F)F)nc21
InChIInChI=1S/C20H16F3N3O2/c21-20(22,23)14-8-4-5-9-15(14)26-12-16-18(25-26)19(27)24-17(28-16)11-10-13-6-2-1-3-7-13/h1-9,12,17H,10-11H2,(H,24,27)/t17-/m0/s1
InChIKeyGDFTYRCQICTHPU-KRWDZBQOSA-N
MW387.36 g/mol
LogP3.97
Rot. Bonds4

About (5S)-5-(2-phenylethyl)-2-[2-(trifluoromethyl)phenyl]-5,6-dihydropyrazolo[3,4-e][1,3]oxazin-7-one

(5S)-5-(2-phenylethyl)-2-[2-(trifluoromethyl)phenyl]-5,6-dihydropyrazolo[3,4-e][1,3]oxazin-7-one (PubChem CID 8008711) has the molecular formula C20H16F3N3O2 and a molecular weight of 387.36 g/mol. Its IUPAC name is (5S)-5-(2-phenylethyl)-2-[2-(trifluoromethyl)phenyl]-5,6-dihydropyrazolo[3,4-e][1,3]oxazin-7-one.

Molecular Properties

Compound Name(5S)-5-(2-phenylethyl)-2-[2-(trifluoromethyl)phenyl]-5,6-dihydropyrazolo[3,4-e][1,3]oxazin-7-one
PubChem CID8008711
Molecular FormulaC20H16F3N3O2
Molecular Weight387.36 g/mol
Exact Mass387.12
IUPAC Name(5S)-5-(2-phenylethyl)-2-[2-(trifluoromethyl)phenyl]-5,6-dihydropyrazolo[3,4-e][1,3]oxazin-7-one
SMILESO=C1N[C@H](CCc2ccccc2)Oc2cn(-c3ccccc3C(F)(F)F)nc21
InChIInChI=1S/C20H16F3N3O2/c21-20(22,23)14-8-4-5-9-15(14)26-12-16-18(25-26)19(27)24-17(28-16)11-10-13-6-2-1-3-7-13/h1-9,12,17H,10-11H2,(H,24,27)/t17-/m0/s1
InChIKeyGDFTYRCQICTHPU-KRWDZBQOSA-N
XLogP3.97
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(2-phenylethyl)-2-[2-(trifluoromethyl)phenyl]-5,6-dihydropyrazolo[3,4-e][1,3]oxazin-7-one?
The IUPAC name of (5S)-5-(2-phenylethyl)-2-[2-(trifluoromethyl)phenyl]-5,6-dihydropyrazolo[3,4-e][1,3]oxazin-7-one (CID 8008711) is (5S)-5-(2-phenylethyl)-2-[2-(trifluoromethyl)phenyl]-5,6-dihydropyrazolo[3,4-e][1,3]oxazin-7-one.
What is the SMILES notation for (5S)-5-(2-phenylethyl)-2-[2-(trifluoromethyl)phenyl]-5,6-dihydropyrazolo[3,4-e][1,3]oxazin-7-one?
The canonical SMILES for (5S)-5-(2-phenylethyl)-2-[2-(trifluoromethyl)phenyl]-5,6-dihydropyrazolo[3,4-e][1,3]oxazin-7-one is O=C1N[C@H](CCc2ccccc2)Oc2cn(-c3ccccc3C(F)(F)F)nc21.
What is the InChIKey of (5S)-5-(2-phenylethyl)-2-[2-(trifluoromethyl)phenyl]-5,6-dihydropyrazolo[3,4-e][1,3]oxazin-7-one?
The InChIKey is GDFTYRCQICTHPU-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H16F3N3O2/c21-20(22,23)14-8-4-5-9-15(14)26-12-16-18(25-26)19(27)24-17(28-16)11-10-13-6-2-1-3-7-13/h1-9,12,17H,10-11H2,(H,24,27)/t17-/m0/s1.
What are the key properties of (5S)-5-(2-phenylethyl)-2-[2-(trifluoromethyl)phenyl]-5,6-dihydropyrazolo[3,4-e][1,3]oxazin-7-one?
(5S)-5-(2-phenylethyl)-2-[2-(trifluoromethyl)phenyl]-5,6-dihydropyrazolo[3,4-e][1,3]oxazin-7-one has a molecular weight of 387.36 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(2-phenylethyl)-2-[2-(trifluoromethyl)phenyl]-5,6-dihydropyrazolo[3,4-e][1,3]oxazin-7-one is sourced from PubChem (CID 8008711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).