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;2-(propoxymethyl)-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one;1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-6H-pyrido[3,2-g][1,4]benzoxazine-2,7-dione

C96H80F36N12O19 — CID 159376174

About 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;2-(propoxymethyl)-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one;1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-6H-pyrido[3,2-g][1,4]benzoxazine-2,7-dione

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;2-(propoxymethyl)-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one;1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-6H-pyrido[3,2-g][1,4]benzoxazine-2,7-dione (PubChem CID 159376174) has the molecular formula C96H80F36N12O19 and a molecular weight of 2389.69 g/mol. Its IUPAC name is 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;2-(propoxymethyl)-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one;1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-6H-pyrido[3,2-g][1,4]benzoxazine-2,7-dione.

Molecular Properties

• Compound Name: 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;2-(propoxymethyl)-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one;1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-6H-pyrido[3,2-g][1,4]benzoxazine-2,7-dione
• PubChem CID: 159376174
• Molecular Formula: C96H80F36N12O19
• Molecular Weight: 2389.69 g/mol
• Exact Mass: 2388.51
• IUPAC Name: 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;2-(propoxymethyl)-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one;1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-6H-pyrido[3,2-g][1,4]benzoxazine-2,7-dione
• SMILES: CC(=O)OCC1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F.CCCOCC1COc2cc3[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.COCC1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F.O=C1COc2cc3[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/C18H18F6N2O3.C17H14F6N2O4.2C16H14F6N2O3.C15H12F6N2O3.C14H8F6N2O3/c1-2-3-28-7-10-8-29-15-6-13-11(4-14(15)26(10)9-17(19,20)21)12(18(22,23)24)5-16(27)25-13;1-8(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;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;15-13(16,17)5-22-9-1-6-7(14(18,19)20)2-11(23)21-8(6)3-10(9)25-4-12(22)24/h4-6,10H,2-3,7-9H2,1H3,(H,25,27);2-4,9H,5-7H2,1H3,(H,24,27);2*2-4,8H,5-7H2,1H3,(H,23,25);1-3,7,24H,4-6H2,(H,22,25);1-3H,4-5H2,(H,21,23)
• InChIKey: LKIOKJPFFSXFPM-UHFFFAOYSA-N
• XLogP: 19.49
• TPSA: 363.27 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 17
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2389.69
LogP ≤ 5	19.49
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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;2-(propoxymethyl)-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one;1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-6H-pyrido[3,2-g][1,4]benzoxazine-2,7-dione?

The IUPAC name of 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;2-(propoxymethyl)-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one;1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-6H-pyrido[3,2-g][1,4]benzoxazine-2,7-dione (CID 159376174) is 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;2-(propoxymethyl)-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one;1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-6H-pyrido[3,2-g][1,4]benzoxazine-2,7-dione.

What is the SMILES notation for 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;2-(propoxymethyl)-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one;1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-6H-pyrido[3,2-g][1,4]benzoxazine-2,7-dione?

The canonical SMILES for 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;2-(propoxymethyl)-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one;1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-6H-pyrido[3,2-g][1,4]benzoxazine-2,7-dione is CC(=O)OCC1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F.CCCOCC1COc2cc3[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.COCC1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F.O=C1COc2cc3[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 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;2-(propoxymethyl)-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one;1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-6H-pyrido[3,2-g][1,4]benzoxazine-2,7-dione?

The InChIKey is LKIOKJPFFSXFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F6N2O3.C17H14F6N2O4.2C16H14F6N2O3.C15H12F6N2O3.C14H8F6N2O3/c1-2-3-28-7-10-8-29-15-6-13-11(4-14(15)26(10)9-17(19,20)21)12(18(22,23)24)5-16(27)25-13;1-8(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;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;15-13(16,17)5-22-9-1-6-7(14(18,19)20)2-11(23)21-8(6)3-10(9)25-4-12(22)24/h4-6,10H,2-3,7-9H2,1H3,(H,25,27);2-4,9H,5-7H2,1H3,(H,24,27);2*2-4,8H,5-7H2,1H3,(H,23,25);1-3,7,24H,4-6H2,(H,22,25);1-3H,4-5H2,(H,21,23).

What are the key properties of 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;2-(propoxymethyl)-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one;1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-6H-pyrido[3,2-g][1,4]benzoxazine-2,7-dione?

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;2-(propoxymethyl)-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one;1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-6H-pyrido[3,2-g][1,4]benzoxazine-2,7-dione has a molecular weight of 2389.69 g/mol, XLogP of 19.49, 17 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 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;2-(propoxymethyl)-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one;1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-6H-pyrido[3,2-g][1,4]benzoxazine-2,7-dione is sourced from PubChem (CID 159376174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).