acetic acid;9-[azetidin-3-yl(methyl)amino]-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;tert-butyl 3-[(1,8-dimethyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)-methylamino]azetidine-1-carboxylate

C39H54N10O8 — CID 157170317

About acetic acid;9-[azetidin-3-yl(methyl)amino]-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;tert-butyl 3-[(1,8-dimethyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)-methylamino]azetidine-1-carboxylate

acetic acid;9-[azetidin-3-yl(methyl)amino]-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;tert-butyl 3-[(1,8-dimethyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)-methylamino]azetidine-1-carboxylate (PubChem CID 157170317) has the molecular formula C39H54N10O8 and a molecular weight of 790.92 g/mol. Its IUPAC name is acetic acid;9-[azetidin-3-yl(methyl)amino]-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;tert-butyl 3-[(1,8-dimethyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)-methylamino]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: acetic acid;9-[azetidin-3-yl(methyl)amino]-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;tert-butyl 3-[(1,8-dimethyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)-methylamino]azetidine-1-carboxylate
• PubChem CID: 157170317
• Molecular Formula: C39H54N10O8
• Molecular Weight: 790.92 g/mol
• Exact Mass: 790.41
• IUPAC Name: acetic acid;9-[azetidin-3-yl(methyl)amino]-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;tert-butyl 3-[(1,8-dimethyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)-methylamino]azetidine-1-carboxylate
• SMILES: CC(=O)O.Cc1cc2c(cc1N(C)C1CN(C(=O)OC(C)(C)C)C1)N1C(=NNC(=O)C1C)CO2.Cc1cc2c(cc1N(C)C1CNC1)N1C(=NNC(=O)C1C)CO2
• InChI: InChI=1S/C21H29N5O4.C16H21N5O2.C2H4O2/c1-12-7-17-16(26-13(2)19(27)23-22-18(26)11-29-17)8-15(12)24(6)14-9-25(10-14)20(28)30-21(3,4)5;1-9-4-14-13(5-12(9)20(3)11-6-17-7-11)21-10(2)16(22)19-18-15(21)8-23-14;1-2(3)4/h7-8,13-14H,9-11H2,1-6H3,(H,23,27);4-5,10-11,17H,6-8H2,1-3H3,(H,19,22);1H3,(H,3,4)
• InChIKey: KZYJJKBAFIDODU-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 193.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.92
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;9-[azetidin-3-yl(methyl)amino]-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;tert-butyl 3-[(1,8-dimethyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)-methylamino]azetidine-1-carboxylate?

The IUPAC name of acetic acid;9-[azetidin-3-yl(methyl)amino]-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;tert-butyl 3-[(1,8-dimethyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)-methylamino]azetidine-1-carboxylate (CID 157170317) is acetic acid;9-[azetidin-3-yl(methyl)amino]-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;tert-butyl 3-[(1,8-dimethyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)-methylamino]azetidine-1-carboxylate.

What is the SMILES notation for acetic acid;9-[azetidin-3-yl(methyl)amino]-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;tert-butyl 3-[(1,8-dimethyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)-methylamino]azetidine-1-carboxylate?

The canonical SMILES for acetic acid;9-[azetidin-3-yl(methyl)amino]-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;tert-butyl 3-[(1,8-dimethyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)-methylamino]azetidine-1-carboxylate is CC(=O)O.Cc1cc2c(cc1N(C)C1CN(C(=O)OC(C)(C)C)C1)N1C(=NNC(=O)C1C)CO2.Cc1cc2c(cc1N(C)C1CNC1)N1C(=NNC(=O)C1C)CO2.

What is the InChIKey of acetic acid;9-[azetidin-3-yl(methyl)amino]-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;tert-butyl 3-[(1,8-dimethyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)-methylamino]azetidine-1-carboxylate?

The InChIKey is KZYJJKBAFIDODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4.C16H21N5O2.C2H4O2/c1-12-7-17-16(26-13(2)19(27)23-22-18(26)11-29-17)8-15(12)24(6)14-9-25(10-14)20(28)30-21(3,4)5;1-9-4-14-13(5-12(9)20(3)11-6-17-7-11)21-10(2)16(22)19-18-15(21)8-23-14;1-2(3)4/h7-8,13-14H,9-11H2,1-6H3,(H,23,27);4-5,10-11,17H,6-8H2,1-3H3,(H,19,22);1H3,(H,3,4).

What are the key properties of acetic acid;9-[azetidin-3-yl(methyl)amino]-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;tert-butyl 3-[(1,8-dimethyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)-methylamino]azetidine-1-carboxylate?

acetic acid;9-[azetidin-3-yl(methyl)amino]-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;tert-butyl 3-[(1,8-dimethyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)-methylamino]azetidine-1-carboxylate has a molecular weight of 790.92 g/mol, XLogP of 2.61, 4 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;9-[azetidin-3-yl(methyl)amino]-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;tert-butyl 3-[(1,8-dimethyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)-methylamino]azetidine-1-carboxylate is sourced from PubChem (CID 157170317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).