(2R,3S)-2,3-dimethyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one;(2S,3S)-2,3-dimethyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one;(2S,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;bis(2-methyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one)

C79H68F30N10O10 — CID 158022669

IUPAC(2R,3S)-2,3-dimethyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one;(2S,3S)-2,3-dimethyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one;(2S,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;bis(2-methyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one)
SMILESCC1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F.CC1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F.CC[C@@H]1Oc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N(CC(F)(F)F)[C@H]1C.C[C@@H]1Oc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N(CC(F)(F)F)[C@@H]1C.C[C@@H]1Oc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N(CC(F)(F)F)[C@H]1C
InChIInChI=1S/C17H16F6N2O2.2C16H14F6N2O2.2C15H12F6N2O2/c1-3-13-8(2)25(7-16(18,19)20)12-4-9-10(17(21,22)23)5-15(26)24-11(9)6-14(12)27-13;2*1-7-8(2)26-13-5-11-9(3-12(13)24(7)6-15(17,18)19)10(16(20,21)22)4-14(25)23-11;2*1-7-5-25-12-4-10-8(2-11(12)23(7)6-14(16,17)18)9(15(19,20)21)3-13(24)22-10/h4-6,8,13H,3,7H2,1-2H3,(H,24,26);2*3-5,7-8H,6H2,1-2H3,(H,23,25);2*2-4,7H,5-6H2,1H3,(H,22,24)/t8-,13-;7-,8+;7-,8-;;/m010../s1
InChIKeyFGFWLKQJJQOKJU-LJRQMLCBSA-N
MW1887.41 g/mol
LogP20.04
Rot. Bonds6

About (2R,3S)-2,3-dimethyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one;(2S,3S)-2,3-dimethyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one;(2S,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;bis(2-methyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one)

(2R,3S)-2,3-dimethyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one;(2S,3S)-2,3-dimethyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one;(2S,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;bis(2-methyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one) (PubChem CID 158022669) has the molecular formula C79H68F30N10O10 and a molecular weight of 1887.41 g/mol. Its IUPAC name is (2R,3S)-2,3-dimethyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one;(2S,3S)-2,3-dimethyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one;(2S,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;bis(2-methyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one).

Molecular Properties

Compound Name(2R,3S)-2,3-dimethyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one;(2S,3S)-2,3-dimethyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one;(2S,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;bis(2-methyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one)
PubChem CID158022669
Molecular FormulaC79H68F30N10O10
Molecular Weight1887.41 g/mol
Exact Mass1886.46
IUPAC Name(2R,3S)-2,3-dimethyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one;(2S,3S)-2,3-dimethyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one;(2S,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;bis(2-methyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one)
SMILESCC1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F.CC1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F.CC[C@@H]1Oc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N(CC(F)(F)F)[C@H]1C.C[C@@H]1Oc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N(CC(F)(F)F)[C@@H]1C.C[C@@H]1Oc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N(CC(F)(F)F)[C@H]1C
InChIInChI=1S/C17H16F6N2O2.2C16H14F6N2O2.2C15H12F6N2O2/c1-3-13-8(2)25(7-16(18,19)20)12-4-9-10(17(21,22)23)5-15(26)24-11(9)6-14(12)27-13;2*1-7-8(2)26-13-5-11-9(3-12(13)24(7)6-15(17,18)19)10(16(20,21)22)4-14(25)23-11;2*1-7-5-25-12-4-10-8(2-11(12)23(7)6-14(16,17)18)9(15(19,20)21)3-13(24)22-10/h4-6,8,13H,3,7H2,1-2H3,(H,24,26);2*3-5,7-8H,6H2,1-2H3,(H,23,25);2*2-4,7H,5-6H2,1H3,(H,22,24)/t8-,13-;7-,8+;7-,8-;;/m010../s1
InChIKeyFGFWLKQJJQOKJU-LJRQMLCBSA-N
XLogP20.04
TPSA226.65 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001887.41
LogP ≤ 520.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze (2R,3S)-2,3-dimethyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one;(2S,3S)-2,3-dimethyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one;(2S,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;bis(2-methyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one) with MolForge

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Related Compounds

(2S)-2-methyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-1H,2H,3H,6H,7H-quinolino[7,6-b][1,4]oxazin-7-one
CID 9885493
(2R)-2-methyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-1H,2H,3H,6H,7H-quinolino[7,6-b][1,4]oxazin-7-one
CID 9951041
1,3-dimethyl-9-(trifluoromethyl)-1H,2H,3H,6H,7H-quinolino[7,6-b][1,4]oxazin-7-one
CID 9817717
1-propyl-9-(trifluoromethyl)-1H,2H,3H,6H,7H-quinolino[7,6-b][1,4]oxazin-7-one
CID 9818221
3-methyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-1H,2H,3H,6H,7H-quinolino[7,6-b][1,4]oxazin-7-one
CID 9820510
1-ethyl-2-methyl-9-(trifluoromethyl)-1H,2H,3H,6H,7H-quinolino[7,6-b][1,4]oxazin-7-one
CID 9839747
1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-1H,2H,3H,6H,7H-quinolino[7,6-b][1,4]oxazin-7-one
CID 9841404
1-(cyclopropylmethyl)-2-ethyl-9-(trifluoromethyl)-1H,2H,3H,6H,7H-quinolino[7,6-b][1,4]oxazin-7-one
CID 9841413
2-ethyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-1H,2H,3H,6H,7H-quinolino[7,6-b][1,4]oxazin-7-one
CID 9842832
(2R)-2-(propan-2-yl)-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-1H,2H,3H,6H,7H-quinolino[7,6-b][1,4]oxazin-7-one
CID 9843571
(2R)-1,2,3,6-tetrahydro-2-isobutyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-7H-[1,4]oxazino[3,2-g]quinolin-7-one
CID 9844328
1-ethyl-9-(trifluoromethyl)-1H,2H,3H,6H,7H-quinolino[7,6-b][1,4]oxazin-7-one
CID 9861044

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2,3-dimethyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one;(2S,3S)-2,3-dimethyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one;(2S,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;bis(2-methyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one)?
The IUPAC name of (2R,3S)-2,3-dimethyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one;(2S,3S)-2,3-dimethyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one;(2S,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;bis(2-methyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one) (CID 158022669) is (2R,3S)-2,3-dimethyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one;(2S,3S)-2,3-dimethyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one;(2S,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;bis(2-methyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one).
What is the SMILES notation for (2R,3S)-2,3-dimethyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one;(2S,3S)-2,3-dimethyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one;(2S,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;bis(2-methyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one)?
The canonical SMILES for (2R,3S)-2,3-dimethyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one;(2S,3S)-2,3-dimethyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one;(2S,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;bis(2-methyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one) is CC1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F.CC1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F.CC[C@@H]1Oc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N(CC(F)(F)F)[C@H]1C.C[C@@H]1Oc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N(CC(F)(F)F)[C@@H]1C.C[C@@H]1Oc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N(CC(F)(F)F)[C@H]1C.
What is the InChIKey of (2R,3S)-2,3-dimethyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one;(2S,3S)-2,3-dimethyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one;(2S,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;bis(2-methyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one)?
The InChIKey is FGFWLKQJJQOKJU-LJRQMLCBSA-N. The full InChI is InChI=1S/C17H16F6N2O2.2C16H14F6N2O2.2C15H12F6N2O2/c1-3-13-8(2)25(7-16(18,19)20)12-4-9-10(17(21,22)23)5-15(26)24-11(9)6-14(12)27-13;2*1-7-8(2)26-13-5-11-9(3-12(13)24(7)6-15(17,18)19)10(16(20,21)22)4-14(25)23-11;2*1-7-5-25-12-4-10-8(2-11(12)23(7)6-14(16,17)18)9(15(19,20)21)3-13(24)22-10/h4-6,8,13H,3,7H2,1-2H3,(H,24,26);2*3-5,7-8H,6H2,1-2H3,(H,23,25);2*2-4,7H,5-6H2,1H3,(H,22,24)/t8-,13-;7-,8+;7-,8-;;/m010../s1.
What are the key properties of (2R,3S)-2,3-dimethyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one;(2S,3S)-2,3-dimethyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one;(2S,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;bis(2-methyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one)?
(2R,3S)-2,3-dimethyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one;(2S,3S)-2,3-dimethyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one;(2S,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;bis(2-methyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one) has a molecular weight of 1887.41 g/mol, XLogP of 20.04, 6 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2,3-dimethyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one;(2S,3S)-2,3-dimethyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one;(2S,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;bis(2-methyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one) is sourced from PubChem (CID 158022669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).