(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

C81H70F30N10O15 — CID 158137079

About (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

(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 (PubChem CID 158137079) has the molecular formula C81H70F30N10O15 and a molecular weight of 1993.45 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 158137079
• Molecular Formula: C81H70F30N10O15
• Molecular Weight: 1993.45 g/mol
• Exact Mass: 1992.45
• IUPAC Name: (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
• SMILES: CC(=O)OCC1COc2cc3[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.COCC1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F.COCC1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F.O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OCC(CO)N3CC(F)(F)F
• InChI: InChI=1S/C17H14F6N2O4.C17H16F6N2O2.2C16H14F6N2O3.C15H12F6N2O3/c1-8(26)28-5-9-6-29-14-4-12-10(2-13(14)25(9)7-16(18,19)20)11(17(21,22)23)3-15(27)24-12;1-3-13-8(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*1-26-5-8-6-27-13-4-11-9(2-12(13)24(8)7-15(17,18)19)10(16(20,21)22)3-14(25)23-11;16-14(17,18)6-23-7(4-24)5-26-12-3-10-8(1-11(12)23)9(15(19,20)21)2-13(25)22-10/h2-4,9H,5-7H2,1H3,(H,24,27);4-6,8,13H,3,7H2,1-2H3,(H,24,26);2*2-4,8H,5-7H2,1H3,(H,23,25);1-3,7,24H,4-6H2,(H,22,25)/t;8-,13+;;;/m.1.../s1
• InChIKey: FTLYDARPUUCOFG-ZXEQCJJWSA-N
• XLogP: 17.03
• TPSA: 291.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1993.45
LogP ≤ 5	17.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(=O)OCC1COc2cc3[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.COCC1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F.COCC1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F.O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OCC(CO)N3CC(F)(F)F.

What is the InChIKey of (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?

The InChIKey is FTLYDARPUUCOFG-ZXEQCJJWSA-N. The full InChI is InChI=1S/C17H14F6N2O4.C17H16F6N2O2.2C16H14F6N2O3.C15H12F6N2O3/c1-8(26)28-5-9-6-29-14-4-12-10(2-13(14)25(9)7-16(18,19)20)11(17(21,22)23)3-15(27)24-12;1-3-13-8(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*1-26-5-8-6-27-13-4-11-9(2-12(13)24(8)7-15(17,18)19)10(16(20,21)22)3-14(25)23-11;16-14(17,18)6-23-7(4-24)5-26-12-3-10-8(1-11(12)23)9(15(19,20)21)2-13(25)22-10/h2-4,9H,5-7H2,1H3,(H,24,27);4-6,8,13H,3,7H2,1-2H3,(H,24,26);2*2-4,8H,5-7H2,1H3,(H,23,25);1-3,7,24H,4-6H2,(H,22,25)/t;8-,13+;;;/m.1.../s1.

What are the key properties of (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?

(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 has a molecular weight of 1993.45 g/mol, XLogP of 17.03, 13 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 158137079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).