(1R)-9-bromo-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;tert-butyl 4-[(1R)-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]piperidine-1-carboxylate

C32H38BrN7O6 — CID 160994534

About (1R)-9-bromo-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;tert-butyl 4-[(1R)-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]piperidine-1-carboxylate

(1R)-9-bromo-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;tert-butyl 4-[(1R)-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]piperidine-1-carboxylate (PubChem CID 160994534) has the molecular formula C32H38BrN7O6 and a molecular weight of 696.60 g/mol. Its IUPAC name is (1R)-9-bromo-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;tert-butyl 4-[(1R)-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: (1R)-9-bromo-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;tert-butyl 4-[(1R)-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]piperidine-1-carboxylate
• PubChem CID: 160994534
• Molecular Formula: C32H38BrN7O6
• Molecular Weight: 696.60 g/mol
• Exact Mass: 695.21
• IUPAC Name: (1R)-9-bromo-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;tert-butyl 4-[(1R)-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]piperidine-1-carboxylate
• SMILES: C[C@@H]1C(=O)NN=C2COc3ccc(Br)cc3N21.C[C@@H]1C(=O)NN=C2COc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3N21
• InChI: InChI=1S/C21H28N4O4.C11H10BrN3O2/c1-13-19(26)23-22-18-12-28-17-6-5-15(11-16(17)25(13)18)14-7-9-24(10-8-14)20(27)29-21(2,3)4;1-6-11(16)14-13-10-5-17-9-3-2-7(12)4-8(9)15(6)10/h5-6,11,13-14H,7-10,12H2,1-4H3,(H,23,26);2-4,6H,5H2,1H3,(H,14,16)/t13-;6-/m11/s1
• InChIKey: TVBLAMFDKMZTFG-OBKPRSKWSA-N
• XLogP: 4.31
• TPSA: 137.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 1
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.60
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1R)-9-bromo-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;tert-butyl 4-[(1R)-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]piperidine-1-carboxylate?

The IUPAC name of (1R)-9-bromo-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;tert-butyl 4-[(1R)-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]piperidine-1-carboxylate (CID 160994534) is (1R)-9-bromo-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;tert-butyl 4-[(1R)-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]piperidine-1-carboxylate.

What is the SMILES notation for (1R)-9-bromo-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;tert-butyl 4-[(1R)-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]piperidine-1-carboxylate?

The canonical SMILES for (1R)-9-bromo-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;tert-butyl 4-[(1R)-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]piperidine-1-carboxylate is C[C@@H]1C(=O)NN=C2COc3ccc(Br)cc3N21.C[C@@H]1C(=O)NN=C2COc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3N21.

What is the InChIKey of (1R)-9-bromo-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;tert-butyl 4-[(1R)-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]piperidine-1-carboxylate?

The InChIKey is TVBLAMFDKMZTFG-OBKPRSKWSA-N. The full InChI is InChI=1S/C21H28N4O4.C11H10BrN3O2/c1-13-19(26)23-22-18-12-28-17-6-5-15(11-16(17)25(13)18)14-7-9-24(10-8-14)20(27)29-21(2,3)4;1-6-11(16)14-13-10-5-17-9-3-2-7(12)4-8(9)15(6)10/h5-6,11,13-14H,7-10,12H2,1-4H3,(H,23,26);2-4,6H,5H2,1H3,(H,14,16)/t13-;6-/m11/s1.

What are the key properties of (1R)-9-bromo-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;tert-butyl 4-[(1R)-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]piperidine-1-carboxylate?

(1R)-9-bromo-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;tert-butyl 4-[(1R)-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]piperidine-1-carboxylate has a molecular weight of 696.60 g/mol, XLogP of 4.31, 1 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-9-bromo-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;tert-butyl 4-[(1R)-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]piperidine-1-carboxylate is sourced from PubChem (CID 160994534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).