5-[[3-[5-[4-[5-benzyl-12-(4-bromo-3-chlorobenzoyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-3-methyl-1H-1,2,4-triazol-2-ium-2-yl]cyclobutyl]methyl]-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

C65H55BrCl2F3N14O4+ — CID 163384126

About 5-[[3-[5-[4-[5-benzyl-12-(4-bromo-3-chlorobenzoyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-3-methyl-1H-1,2,4-triazol-2-ium-2-yl]cyclobutyl]methyl]-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

5-[[3-[5-[4-[5-benzyl-12-(4-bromo-3-chlorobenzoyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-3-methyl-1H-1,2,4-triazol-2-ium-2-yl]cyclobutyl]methyl]-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 163384126) has the molecular formula C65H55BrCl2F3N14O4+ and a molecular weight of 1304.05 g/mol. Its IUPAC name is 5-[[3-[5-[4-[5-benzyl-12-(4-bromo-3-chlorobenzoyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-3-methyl-1H-1,2,4-triazol-2-ium-2-yl]cyclobutyl]methyl]-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.

Molecular Properties

• Compound Name: 5-[[3-[5-[4-[5-benzyl-12-(4-bromo-3-chlorobenzoyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-3-methyl-1H-1,2,4-triazol-2-ium-2-yl]cyclobutyl]methyl]-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
• PubChem CID: 163384126
• Molecular Formula: C65H55BrCl2F3N14O4+
• Molecular Weight: 1304.05 g/mol
• Exact Mass: 1301.30
• IUPAC Name: 5-[[3-[5-[4-[5-benzyl-12-(4-bromo-3-chlorobenzoyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-3-methyl-1H-1,2,4-triazol-2-ium-2-yl]cyclobutyl]methyl]-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
• SMILES: Cc1nc(-c2ccc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)c3ccc(Br)c(Cl)c3)C(C)C4)cc2)[nH][n+]1C1CC(Cc2cnn3c4c(c(=O)n(-c5ccc(-c6nncn6C)cc5)c23)CC(C)N(C(=O)c2ccc(Cl)c(C(F)(F)F)c2)C4)C1
• InChI: InChI=1S/C65H54BrCl2F3N14O4/c1-35-22-49-55(32-79(35)61(86)42-15-21-53(67)51(28-42)65(69,70)71)85-60(82(64(49)89)47-18-12-41(13-19-47)58-76-72-34-78(58)4)45(31-74-85)25-39-26-48(27-39)83-37(3)75-57(77-83)40-10-16-46(17-11-40)81-59-44(24-38-8-6-5-7-9-38)30-73-84(59)56-33-80(36(2)23-50(56)63(81)88)62(87)43-14-20-52(66)54(68)29-43/h5-21,28-31,34-36,39,48H,22-27,32-33H2,1-4H3/p+1
• InChIKey: YTAIWYMRQXJXNS-UHFFFAOYSA-O
• XLogP: 11.11
• TPSA: 182.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1304.05
LogP ≤ 5	11.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[5-[4-[5-benzyl-12-(4-bromo-3-chlorobenzoyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-3-methyl-1H-1,2,4-triazol-2-ium-2-yl]cyclobutyl]methyl]-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?

The IUPAC name of 5-[[3-[5-[4-[5-benzyl-12-(4-bromo-3-chlorobenzoyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-3-methyl-1H-1,2,4-triazol-2-ium-2-yl]cyclobutyl]methyl]-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 163384126) is 5-[[3-[5-[4-[5-benzyl-12-(4-bromo-3-chlorobenzoyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-3-methyl-1H-1,2,4-triazol-2-ium-2-yl]cyclobutyl]methyl]-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.

What is the SMILES notation for 5-[[3-[5-[4-[5-benzyl-12-(4-bromo-3-chlorobenzoyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-3-methyl-1H-1,2,4-triazol-2-ium-2-yl]cyclobutyl]methyl]-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?

The canonical SMILES for 5-[[3-[5-[4-[5-benzyl-12-(4-bromo-3-chlorobenzoyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-3-methyl-1H-1,2,4-triazol-2-ium-2-yl]cyclobutyl]methyl]-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is Cc1nc(-c2ccc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)c3ccc(Br)c(Cl)c3)C(C)C4)cc2)[nH][n+]1C1CC(Cc2cnn3c4c(c(=O)n(-c5ccc(-c6nncn6C)cc5)c23)CC(C)N(C(=O)c2ccc(Cl)c(C(F)(F)F)c2)C4)C1.

What is the InChIKey of 5-[[3-[5-[4-[5-benzyl-12-(4-bromo-3-chlorobenzoyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-3-methyl-1H-1,2,4-triazol-2-ium-2-yl]cyclobutyl]methyl]-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?

The InChIKey is YTAIWYMRQXJXNS-UHFFFAOYSA-O. The full InChI is InChI=1S/C65H54BrCl2F3N14O4/c1-35-22-49-55(32-79(35)61(86)42-15-21-53(67)51(28-42)65(69,70)71)85-60(82(64(49)89)47-18-12-41(13-19-47)58-76-72-34-78(58)4)45(31-74-85)25-39-26-48(27-39)83-37(3)75-57(77-83)40-10-16-46(17-11-40)81-59-44(24-38-8-6-5-7-9-38)30-73-84(59)56-33-80(36(2)23-50(56)63(81)88)62(87)43-14-20-52(66)54(68)29-43/h5-21,28-31,34-36,39,48H,22-27,32-33H2,1-4H3/p+1.

What are the key properties of 5-[[3-[5-[4-[5-benzyl-12-(4-bromo-3-chlorobenzoyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-3-methyl-1H-1,2,4-triazol-2-ium-2-yl]cyclobutyl]methyl]-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?

5-[[3-[5-[4-[5-benzyl-12-(4-bromo-3-chlorobenzoyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-3-methyl-1H-1,2,4-triazol-2-ium-2-yl]cyclobutyl]methyl]-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one has a molecular weight of 1304.05 g/mol, XLogP of 11.11, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[5-[4-[5-benzyl-12-(4-bromo-3-chlorobenzoyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-3-methyl-1H-1,2,4-triazol-2-ium-2-yl]cyclobutyl]methyl]-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is sourced from PubChem (CID 163384126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).