(4aS,8aR)-4-methyl-6-[3-(trifluoromethyl)benzoyl]-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one

C16H17F3N2O3 — CID 110135818

IUPAC(4aS,8aR)-4-methyl-6-[3-(trifluoromethyl)benzoyl]-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one
SMILESCN1C(=O)CO[C@@H]2CCN(C(=O)c3cccc(C(F)(F)F)c3)C[C@@H]21
InChIInChI=1S/C16H17F3N2O3/c1-20-12-8-21(6-5-13(12)24-9-14(20)22)15(23)10-3-2-4-11(7-10)16(17,18)19/h2-4,7,12-13H,5-6,8-9H2,1H3/t12-,13+/m0/s1
InChIKeyXUBVHTQKLIRYHA-QWHCGFSZSA-N
MW342.32 g/mol
LogP1.78
Rot. Bonds1

About (4aS,8aR)-4-methyl-6-[3-(trifluoromethyl)benzoyl]-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one

(4aS,8aR)-4-methyl-6-[3-(trifluoromethyl)benzoyl]-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 110135818) has the molecular formula C16H17F3N2O3 and a molecular weight of 342.32 g/mol. Its IUPAC name is (4aS,8aR)-4-methyl-6-[3-(trifluoromethyl)benzoyl]-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aS,8aR)-4-methyl-6-[3-(trifluoromethyl)benzoyl]-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one
PubChem CID110135818
Molecular FormulaC16H17F3N2O3
Molecular Weight342.32 g/mol
Exact Mass342.12
IUPAC Name(4aS,8aR)-4-methyl-6-[3-(trifluoromethyl)benzoyl]-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one
SMILESCN1C(=O)CO[C@@H]2CCN(C(=O)c3cccc(C(F)(F)F)c3)C[C@@H]21
InChIInChI=1S/C16H17F3N2O3/c1-20-12-8-21(6-5-13(12)24-9-14(20)22)15(23)10-3-2-4-11(7-10)16(17,18)19/h2-4,7,12-13H,5-6,8-9H2,1H3/t12-,13+/m0/s1
InChIKeyXUBVHTQKLIRYHA-QWHCGFSZSA-N
XLogP1.78
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 110124796
(4aS,8aR)-6-[2-(3-fluorophenyl)acetyl]-4-methyl-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one
CID 110135701
[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 118772108
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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-4-methyl-6-[3-(trifluoromethyl)benzoyl]-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one?
The IUPAC name of (4aS,8aR)-4-methyl-6-[3-(trifluoromethyl)benzoyl]-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one (CID 110135818) is (4aS,8aR)-4-methyl-6-[3-(trifluoromethyl)benzoyl]-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aS,8aR)-4-methyl-6-[3-(trifluoromethyl)benzoyl]-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one?
The canonical SMILES for (4aS,8aR)-4-methyl-6-[3-(trifluoromethyl)benzoyl]-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one is CN1C(=O)CO[C@@H]2CCN(C(=O)c3cccc(C(F)(F)F)c3)C[C@@H]21.
What is the InChIKey of (4aS,8aR)-4-methyl-6-[3-(trifluoromethyl)benzoyl]-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is XUBVHTQKLIRYHA-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H17F3N2O3/c1-20-12-8-21(6-5-13(12)24-9-14(20)22)15(23)10-3-2-4-11(7-10)16(17,18)19/h2-4,7,12-13H,5-6,8-9H2,1H3/t12-,13+/m0/s1.
What are the key properties of (4aS,8aR)-4-methyl-6-[3-(trifluoromethyl)benzoyl]-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one?
(4aS,8aR)-4-methyl-6-[3-(trifluoromethyl)benzoyl]-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 342.32 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-4-methyl-6-[3-(trifluoromethyl)benzoyl]-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 110135818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).