acetic acid;tert-butyl 3-[[8-[(E)-2-ethoxyethenyl]-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]amino]-3-methylazetidine-1-carboxylate;3-methyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,16-tetraen-4-one

C43H58N10O9 — CID 161053477

About acetic acid;tert-butyl 3-[[8-[(E)-2-ethoxyethenyl]-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]amino]-3-methylazetidine-1-carboxylate;3-methyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,16-tetraen-4-one

acetic acid;tert-butyl 3-[[8-[(E)-2-ethoxyethenyl]-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]amino]-3-methylazetidine-1-carboxylate;3-methyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,16-tetraen-4-one (PubChem CID 161053477) has the molecular formula C43H58N10O9 and a molecular weight of 859.00 g/mol. Its IUPAC name is acetic acid;tert-butyl 3-[[8-[(E)-2-ethoxyethenyl]-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]amino]-3-methylazetidine-1-carboxylate;3-methyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,16-tetraen-4-one.

Molecular Properties

• Compound Name: acetic acid;tert-butyl 3-[[8-[(E)-2-ethoxyethenyl]-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]amino]-3-methylazetidine-1-carboxylate;3-methyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,16-tetraen-4-one
• PubChem CID: 161053477
• Molecular Formula: C43H58N10O9
• Molecular Weight: 859.00 g/mol
• Exact Mass: 858.44
• IUPAC Name: acetic acid;tert-butyl 3-[[8-[(E)-2-ethoxyethenyl]-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]amino]-3-methylazetidine-1-carboxylate;3-methyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,16-tetraen-4-one
• SMILES: CC(=O)O.CC1C(=O)NN=C2COc3cc4c(cc3N21)N(C1(C)CNC1)CC4.CCO/C=C/c1cc2c(cc1NC1(C)CN(C(=O)OC(C)(C)C)C1)N1C(=NNC(=O)C1C)CO2
• InChI: InChI=1S/C24H33N5O5.C17H21N5O2.C2H4O2/c1-7-32-9-8-16-10-19-18(29-15(2)21(30)27-26-20(29)12-33-19)11-17(16)25-24(6)13-28(14-24)22(31)34-23(3,4)5;1-10-16(23)20-19-15-7-24-14-5-11-3-4-21(17(2)8-18-9-17)12(11)6-13(14)22(10)15;1-2(3)4/h8-11,15,25H,7,12-14H2,1-6H3,(H,27,30);5-6,10,18H,3-4,7-9H2,1-2H3,(H,20,23);1H3,(H,3,4)/b9-8+
• InChIKey: HWEAKSBDZNGSII-YEUQMBKVSA-N
• XLogP: 3.68
• TPSA: 211.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.00
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;tert-butyl 3-[[8-[(E)-2-ethoxyethenyl]-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]amino]-3-methylazetidine-1-carboxylate;3-methyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,16-tetraen-4-one?

The IUPAC name of acetic acid;tert-butyl 3-[[8-[(E)-2-ethoxyethenyl]-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]amino]-3-methylazetidine-1-carboxylate;3-methyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,16-tetraen-4-one (CID 161053477) is acetic acid;tert-butyl 3-[[8-[(E)-2-ethoxyethenyl]-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]amino]-3-methylazetidine-1-carboxylate;3-methyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,16-tetraen-4-one.

What is the SMILES notation for acetic acid;tert-butyl 3-[[8-[(E)-2-ethoxyethenyl]-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]amino]-3-methylazetidine-1-carboxylate;3-methyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,16-tetraen-4-one?

The canonical SMILES for acetic acid;tert-butyl 3-[[8-[(E)-2-ethoxyethenyl]-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]amino]-3-methylazetidine-1-carboxylate;3-methyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,16-tetraen-4-one is CC(=O)O.CC1C(=O)NN=C2COc3cc4c(cc3N21)N(C1(C)CNC1)CC4.CCO/C=C/c1cc2c(cc1NC1(C)CN(C(=O)OC(C)(C)C)C1)N1C(=NNC(=O)C1C)CO2.

What is the InChIKey of acetic acid;tert-butyl 3-[[8-[(E)-2-ethoxyethenyl]-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]amino]-3-methylazetidine-1-carboxylate;3-methyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,16-tetraen-4-one?

The InChIKey is HWEAKSBDZNGSII-YEUQMBKVSA-N. The full InChI is InChI=1S/C24H33N5O5.C17H21N5O2.C2H4O2/c1-7-32-9-8-16-10-19-18(29-15(2)21(30)27-26-20(29)12-33-19)11-17(16)25-24(6)13-28(14-24)22(31)34-23(3,4)5;1-10-16(23)20-19-15-7-24-14-5-11-3-4-21(17(2)8-18-9-17)12(11)6-13(14)22(10)15;1-2(3)4/h8-11,15,25H,7,12-14H2,1-6H3,(H,27,30);5-6,10,18H,3-4,7-9H2,1-2H3,(H,20,23);1H3,(H,3,4)/b9-8+;;.

What are the key properties of acetic acid;tert-butyl 3-[[8-[(E)-2-ethoxyethenyl]-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]amino]-3-methylazetidine-1-carboxylate;3-methyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,16-tetraen-4-one?

acetic acid;tert-butyl 3-[[8-[(E)-2-ethoxyethenyl]-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]amino]-3-methylazetidine-1-carboxylate;3-methyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,16-tetraen-4-one has a molecular weight of 859.00 g/mol, XLogP of 3.68, 6 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;tert-butyl 3-[[8-[(E)-2-ethoxyethenyl]-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]amino]-3-methylazetidine-1-carboxylate;3-methyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,16-tetraen-4-one is sourced from PubChem (CID 161053477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).