(2R,3S)-6-amino-3-ethyl-2-methyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-2,3-dihydropyrido[3,2-g][1,4]benzoxazin-7-one

C17H17F6N3O2 — CID 142168992

IUPAC(2R,3S)-6-amino-3-ethyl-2-methyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-2,3-dihydropyrido[3,2-g][1,4]benzoxazin-7-one
SMILESCC[C@@H]1Oc2cc3c(cc2N(CC(F)(F)F)[C@@H]1C)c(C(F)(F)F)cc(=O)n3N
InChIInChI=1S/C17H17F6N3O2/c1-3-13-8(2)25(7-16(18,19)20)12-4-9-10(17(21,22)23)5-15(27)26(24)11(9)6-14(12)28-13/h4-6,8,13H,3,7,24H2,1-2H3/t8-,13+/m1/s1
InChIKeyQOFYARBEWLWIFQ-OQPBUACISA-N
MW409.33 g/mol
LogP3.66
Rot. Bonds2

About (2R,3S)-6-amino-3-ethyl-2-methyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-2,3-dihydropyrido[3,2-g][1,4]benzoxazin-7-one

(2R,3S)-6-amino-3-ethyl-2-methyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-2,3-dihydropyrido[3,2-g][1,4]benzoxazin-7-one (PubChem CID 142168992) has the molecular formula C17H17F6N3O2 and a molecular weight of 409.33 g/mol. Its IUPAC name is (2R,3S)-6-amino-3-ethyl-2-methyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-2,3-dihydropyrido[3,2-g][1,4]benzoxazin-7-one.

Molecular Properties

Compound Name(2R,3S)-6-amino-3-ethyl-2-methyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-2,3-dihydropyrido[3,2-g][1,4]benzoxazin-7-one
PubChem CID142168992
Molecular FormulaC17H17F6N3O2
Molecular Weight409.33 g/mol
Exact Mass409.12
IUPAC Name(2R,3S)-6-amino-3-ethyl-2-methyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-2,3-dihydropyrido[3,2-g][1,4]benzoxazin-7-one
SMILESCC[C@@H]1Oc2cc3c(cc2N(CC(F)(F)F)[C@@H]1C)c(C(F)(F)F)cc(=O)n3N
InChIInChI=1S/C17H17F6N3O2/c1-3-13-8(2)25(7-16(18,19)20)12-4-9-10(17(21,22)23)5-15(27)26(24)11(9)6-14(12)28-13/h4-6,8,13H,3,7,24H2,1-2H3/t8-,13+/m1/s1
InChIKeyQOFYARBEWLWIFQ-OQPBUACISA-N
XLogP3.66
TPSA60.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.33
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,3S)-6-amino-3-ethyl-2-methyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-2,3-dihydropyrido[3,2-g][1,4]benzoxazin-7-one with MolForge

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Related Compounds

(2R,3S)-3-ethyl-2-methyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one;2-(hydroxymethyl)-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one;bis(2-(methoxymethyl)-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one);[7-oxo-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-2-yl]methyl acetate
CID 158137079
(2R,3R)-2,3-dimethyl-7-propan-2-yloxy-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-2,3-dihydropyrido[3,2-g][1,4]benzoxazine
CID 23391833
(2R)-2-iodo-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one
CID 142046868
N-[(2R)-2-ethyl-7-fluoro-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-hydroxy-2-methyl-N'-(2,2,2-trifluoroethyl)propanediamide
CID 88952973
6-fluoro-1-methyl-4-(trifluoromethyl)quinolin-2-one
CID 146567148
1-(2,2-dimethylpropyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one
CID 16658847
3-ethyl-6-methyl-1-(2,2,2-trifluoroethyl)piperazine-2,5-dione
CID 64902587
(5R)-5-ethyl-1-(2,2,2-trifluoroethyl)imidazolidin-2-one
CID 144543061
1-butyl-4-(trifluoromethyl)quinolin-2-one
CID 91434703
5-amino-1-methyl-4-(trifluoromethyl)pyridin-2-one
CID 105445630
N-benzyl-N-ethyl-1-methyl-2-oxo-4-(trifluoromethyl)quinoline-6-sulfonamide
CID 22238825
3-amino-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 142226617

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-6-amino-3-ethyl-2-methyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-2,3-dihydropyrido[3,2-g][1,4]benzoxazin-7-one?
The IUPAC name of (2R,3S)-6-amino-3-ethyl-2-methyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-2,3-dihydropyrido[3,2-g][1,4]benzoxazin-7-one (CID 142168992) is (2R,3S)-6-amino-3-ethyl-2-methyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-2,3-dihydropyrido[3,2-g][1,4]benzoxazin-7-one.
What is the SMILES notation for (2R,3S)-6-amino-3-ethyl-2-methyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-2,3-dihydropyrido[3,2-g][1,4]benzoxazin-7-one?
The canonical SMILES for (2R,3S)-6-amino-3-ethyl-2-methyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-2,3-dihydropyrido[3,2-g][1,4]benzoxazin-7-one is CC[C@@H]1Oc2cc3c(cc2N(CC(F)(F)F)[C@@H]1C)c(C(F)(F)F)cc(=O)n3N.
What is the InChIKey of (2R,3S)-6-amino-3-ethyl-2-methyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-2,3-dihydropyrido[3,2-g][1,4]benzoxazin-7-one?
The InChIKey is QOFYARBEWLWIFQ-OQPBUACISA-N. The full InChI is InChI=1S/C17H17F6N3O2/c1-3-13-8(2)25(7-16(18,19)20)12-4-9-10(17(21,22)23)5-15(27)26(24)11(9)6-14(12)28-13/h4-6,8,13H,3,7,24H2,1-2H3/t8-,13+/m1/s1.
What are the key properties of (2R,3S)-6-amino-3-ethyl-2-methyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-2,3-dihydropyrido[3,2-g][1,4]benzoxazin-7-one?
(2R,3S)-6-amino-3-ethyl-2-methyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-2,3-dihydropyrido[3,2-g][1,4]benzoxazin-7-one has a molecular weight of 409.33 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-6-amino-3-ethyl-2-methyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-2,3-dihydropyrido[3,2-g][1,4]benzoxazin-7-one is sourced from PubChem (CID 142168992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).