tert-butyl 3-methyl-3-[[(1S)-1-methyl-2-oxo-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]oxy]azetidine-1-carboxylate;(1S)-1-methyl-9-(1-methylcyclobutyl)oxy-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid

C44H58F3N7O10 — CID 157396316

About tert-butyl 3-methyl-3-[[(1S)-1-methyl-2-oxo-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]oxy]azetidine-1-carboxylate;(1S)-1-methyl-9-(1-methylcyclobutyl)oxy-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid

tert-butyl 3-methyl-3-[[(1S)-1-methyl-2-oxo-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]oxy]azetidine-1-carboxylate;(1S)-1-methyl-9-(1-methylcyclobutyl)oxy-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 157396316) has the molecular formula C44H58F3N7O10 and a molecular weight of 901.98 g/mol. Its IUPAC name is tert-butyl 3-methyl-3-[[(1S)-1-methyl-2-oxo-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]oxy]azetidine-1-carboxylate;(1S)-1-methyl-9-(1-methylcyclobutyl)oxy-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: tert-butyl 3-methyl-3-[[(1S)-1-methyl-2-oxo-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]oxy]azetidine-1-carboxylate;(1S)-1-methyl-9-(1-methylcyclobutyl)oxy-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 157396316
• Molecular Formula: C44H58F3N7O10
• Molecular Weight: 901.98 g/mol
• Exact Mass: 901.42
• IUPAC Name: tert-butyl 3-methyl-3-[[(1S)-1-methyl-2-oxo-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]oxy]azetidine-1-carboxylate;(1S)-1-methyl-9-(1-methylcyclobutyl)oxy-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid
• SMILES: CC(C)c1cc2c(cc1OC1(C)CCC1)N1C(=NNC(=O)[C@@H]1C)CO2.CC(C)c1cc2c(cc1OC1(C)CN(C(=O)OC(C)(C)C)C1)N1C(=NNC(=O)[C@@H]1C)CO2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H32N4O5.C19H25N3O3.C2HF3O2/c1-13(2)15-8-18-16(27-14(3)20(28)25-24-19(27)10-30-18)9-17(15)31-23(7)11-26(12-23)21(29)32-22(4,5)6;1-11(2)13-8-16-14(9-15(13)25-19(4)6-5-7-19)22-12(3)18(23)21-20-17(22)10-24-16;3-2(4,5)1(6)7/h8-9,13-14H,10-12H2,1-7H3,(H,25,28);8-9,11-12H,5-7,10H2,1-4H3,(H,21,23);(H,6,7)/t14-;12-;/m00./s1
• InChIKey: BMPMXATXVADNCU-JZGLDBNLSA-N
• XLogP: 7.02
• TPSA: 193.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.98
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-3-[[(1S)-1-methyl-2-oxo-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]oxy]azetidine-1-carboxylate;(1S)-1-methyl-9-(1-methylcyclobutyl)oxy-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid?

The IUPAC name of tert-butyl 3-methyl-3-[[(1S)-1-methyl-2-oxo-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]oxy]azetidine-1-carboxylate;(1S)-1-methyl-9-(1-methylcyclobutyl)oxy-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid (CID 157396316) is tert-butyl 3-methyl-3-[[(1S)-1-methyl-2-oxo-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]oxy]azetidine-1-carboxylate;(1S)-1-methyl-9-(1-methylcyclobutyl)oxy-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for tert-butyl 3-methyl-3-[[(1S)-1-methyl-2-oxo-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]oxy]azetidine-1-carboxylate;(1S)-1-methyl-9-(1-methylcyclobutyl)oxy-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for tert-butyl 3-methyl-3-[[(1S)-1-methyl-2-oxo-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]oxy]azetidine-1-carboxylate;(1S)-1-methyl-9-(1-methylcyclobutyl)oxy-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid is CC(C)c1cc2c(cc1OC1(C)CCC1)N1C(=NNC(=O)[C@@H]1C)CO2.CC(C)c1cc2c(cc1OC1(C)CN(C(=O)OC(C)(C)C)C1)N1C(=NNC(=O)[C@@H]1C)CO2.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl 3-methyl-3-[[(1S)-1-methyl-2-oxo-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]oxy]azetidine-1-carboxylate;(1S)-1-methyl-9-(1-methylcyclobutyl)oxy-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid?

The InChIKey is BMPMXATXVADNCU-JZGLDBNLSA-N. The full InChI is InChI=1S/C23H32N4O5.C19H25N3O3.C2HF3O2/c1-13(2)15-8-18-16(27-14(3)20(28)25-24-19(27)10-30-18)9-17(15)31-23(7)11-26(12-23)21(29)32-22(4,5)6;1-11(2)13-8-16-14(9-15(13)25-19(4)6-5-7-19)22-12(3)18(23)21-20-17(22)10-24-16;3-2(4,5)1(6)7/h8-9,13-14H,10-12H2,1-7H3,(H,25,28);8-9,11-12H,5-7,10H2,1-4H3,(H,21,23);(H,6,7)/t14-;12-;/m00./s1.

What are the key properties of tert-butyl 3-methyl-3-[[(1S)-1-methyl-2-oxo-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]oxy]azetidine-1-carboxylate;(1S)-1-methyl-9-(1-methylcyclobutyl)oxy-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid?

tert-butyl 3-methyl-3-[[(1S)-1-methyl-2-oxo-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]oxy]azetidine-1-carboxylate;(1S)-1-methyl-9-(1-methylcyclobutyl)oxy-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 901.98 g/mol, XLogP of 7.02, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-methyl-3-[[(1S)-1-methyl-2-oxo-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]oxy]azetidine-1-carboxylate;(1S)-1-methyl-9-(1-methylcyclobutyl)oxy-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157396316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).