tert-butyl 6-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 3-(2-methoxy-2-oxoacetyl)-6-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-10-carboxylate;methyl 2,2-difluoro-2-fluorosulfonylacetate;oxalyl dichloride

C58H68BrCl2F3N6O15S — CID 162216786

About tert-butyl 6-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 3-(2-methoxy-2-oxoacetyl)-6-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-10-carboxylate;methyl 2,2-difluoro-2-fluorosulfonylacetate;oxalyl dichloride

tert-butyl 6-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 3-(2-methoxy-2-oxoacetyl)-6-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-10-carboxylate;methyl 2,2-difluoro-2-fluorosulfonylacetate;oxalyl dichloride (PubChem CID 162216786) has the molecular formula C58H68BrCl2F3N6O15S and a molecular weight of 1329.08 g/mol. Its IUPAC name is tert-butyl 6-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 3-(2-methoxy-2-oxoacetyl)-6-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-10-carboxylate;methyl 2,2-difluoro-2-fluorosulfonylacetate;oxalyl dichloride.

Molecular Properties

• Compound Name: tert-butyl 6-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 3-(2-methoxy-2-oxoacetyl)-6-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-10-carboxylate;methyl 2,2-difluoro-2-fluorosulfonylacetate;oxalyl dichloride
• PubChem CID: 162216786
• Molecular Formula: C58H68BrCl2F3N6O15S
• Molecular Weight: 1329.08 g/mol
• Exact Mass: 1326.30
• IUPAC Name: tert-butyl 6-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 3-(2-methoxy-2-oxoacetyl)-6-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-10-carboxylate;methyl 2,2-difluoro-2-fluorosulfonylacetate;oxalyl dichloride
• SMILES: CC(C)(C)OC(=O)N1CCn2ccc3cc(Br)cc(c32)C1.COC(=O)C(=O)c1cn2c3c(cc(C)cc13)CN(C(=O)OC(C)(C)C)CC2.COC(=O)C(F)(F)S(=O)(=O)F.Cc1cc2c3c(ccn3CCN(C(=O)OC(C)(C)C)C2)c1.O=C(Cl)C(=O)Cl
• InChI: InChI=1S/C20H24N2O5.C17H22N2O2.C16H19BrN2O2.C3H3F3O4S.C2Cl2O2/c1-12-8-13-10-22(19(25)27-20(2,3)4)7-6-21-11-15(14(9-12)16(13)21)17(23)18(24)26-5;1-12-9-13-5-6-18-7-8-19(11-14(10-12)15(13)18)16(20)21-17(2,3)4;1-16(2,3)21-15(20)19-7-6-18-5-4-11-8-13(17)9-12(10-19)14(11)18;1-10-2(7)3(4,5)11(6,8)9;3-1(5)2(4)6/h8-9,11H,6-7,10H2,1-5H3;5-6,9-10H,7-8,11H2,1-4H3;4-5,8-9H,6-7,10H2,1-3H3;1H3
• InChIKey: ZTOPKXCAAHODNZ-UHFFFAOYSA-N
• XLogP: 11.48
• TPSA: 241.36 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 5
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1329.08
LogP ≤ 5	11.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 3-(2-methoxy-2-oxoacetyl)-6-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-10-carboxylate;methyl 2,2-difluoro-2-fluorosulfonylacetate;oxalyl dichloride?

The IUPAC name of tert-butyl 6-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 3-(2-methoxy-2-oxoacetyl)-6-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-10-carboxylate;methyl 2,2-difluoro-2-fluorosulfonylacetate;oxalyl dichloride (CID 162216786) is tert-butyl 6-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 3-(2-methoxy-2-oxoacetyl)-6-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-10-carboxylate;methyl 2,2-difluoro-2-fluorosulfonylacetate;oxalyl dichloride.

What is the SMILES notation for tert-butyl 6-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 3-(2-methoxy-2-oxoacetyl)-6-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-10-carboxylate;methyl 2,2-difluoro-2-fluorosulfonylacetate;oxalyl dichloride?

The canonical SMILES for tert-butyl 6-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 3-(2-methoxy-2-oxoacetyl)-6-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-10-carboxylate;methyl 2,2-difluoro-2-fluorosulfonylacetate;oxalyl dichloride is CC(C)(C)OC(=O)N1CCn2ccc3cc(Br)cc(c32)C1.COC(=O)C(=O)c1cn2c3c(cc(C)cc13)CN(C(=O)OC(C)(C)C)CC2.COC(=O)C(F)(F)S(=O)(=O)F.Cc1cc2c3c(ccn3CCN(C(=O)OC(C)(C)C)C2)c1.O=C(Cl)C(=O)Cl.

What is the InChIKey of tert-butyl 6-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 3-(2-methoxy-2-oxoacetyl)-6-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-10-carboxylate;methyl 2,2-difluoro-2-fluorosulfonylacetate;oxalyl dichloride?

The InChIKey is ZTOPKXCAAHODNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5.C17H22N2O2.C16H19BrN2O2.C3H3F3O4S.C2Cl2O2/c1-12-8-13-10-22(19(25)27-20(2,3)4)7-6-21-11-15(14(9-12)16(13)21)17(23)18(24)26-5;1-12-9-13-5-6-18-7-8-19(11-14(10-12)15(13)18)16(20)21-17(2,3)4;1-16(2,3)21-15(20)19-7-6-18-5-4-11-8-13(17)9-12(10-19)14(11)18;1-10-2(7)3(4,5)11(6,8)9;3-1(5)2(4)6/h8-9,11H,6-7,10H2,1-5H3;5-6,9-10H,7-8,11H2,1-4H3;4-5,8-9H,6-7,10H2,1-3H3;1H3;.

What are the key properties of tert-butyl 6-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 3-(2-methoxy-2-oxoacetyl)-6-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-10-carboxylate;methyl 2,2-difluoro-2-fluorosulfonylacetate;oxalyl dichloride?

tert-butyl 6-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 3-(2-methoxy-2-oxoacetyl)-6-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-10-carboxylate;methyl 2,2-difluoro-2-fluorosulfonylacetate;oxalyl dichloride has a molecular weight of 1329.08 g/mol, XLogP of 11.48, 5 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 3-(2-methoxy-2-oxoacetyl)-6-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-10-carboxylate;methyl 2,2-difluoro-2-fluorosulfonylacetate;oxalyl dichloride is sourced from PubChem (CID 162216786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).