(6S,11R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-12-(3,4-dichlorobenzoyl)-4-[1-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

C43H43Cl2F3N4O4Si — CID 171482196

About (6S,11R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-12-(3,4-dichlorobenzoyl)-4-[1-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

(6S,11R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-12-(3,4-dichlorobenzoyl)-4-[1-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (PubChem CID 171482196) has the molecular formula C43H43Cl2F3N4O4Si and a molecular weight of 835.83 g/mol. Its IUPAC name is (6S,11R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-12-(3,4-dichlorobenzoyl)-4-[1-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one.

Molecular Properties

• Compound Name: (6S,11R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-12-(3,4-dichlorobenzoyl)-4-[1-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
• PubChem CID: 171482196
• Molecular Formula: C43H43Cl2F3N4O4Si
• Molecular Weight: 835.83 g/mol
• Exact Mass: 834.24
• IUPAC Name: (6S,11R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-12-(3,4-dichlorobenzoyl)-4-[1-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
• SMILES: CC(c1ccc(OC(F)F)c(F)c1)N1C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)n2nc3c(c2C1=O)CN(C(=O)c1ccc(Cl)c(Cl)c1)[C@H](C)C3
• InChI: InChI=1S/C43H43Cl2F3N4O4Si/c1-26-20-37-33(24-50(26)40(53)29-16-18-34(44)35(45)21-29)39-41(54)51(27(2)28-17-19-38(36(46)22-28)56-42(47)48)23-30(52(39)49-37)25-55-57(43(3,4)5,31-12-8-6-9-13-31)32-14-10-7-11-15-32/h6-19,21-22,26-27,30,42H,20,23-25H2,1-5H3/t26-,27?,30+/m1/s1
• InChIKey: DVXXHHQPTDFUHQ-XLCWFIMTSA-N
• XLogP: 8.85
• TPSA: 76.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.83
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,11R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-12-(3,4-dichlorobenzoyl)-4-[1-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?

The IUPAC name of (6S,11R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-12-(3,4-dichlorobenzoyl)-4-[1-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (CID 171482196) is (6S,11R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-12-(3,4-dichlorobenzoyl)-4-[1-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one.

What is the SMILES notation for (6S,11R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-12-(3,4-dichlorobenzoyl)-4-[1-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?

The canonical SMILES for (6S,11R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-12-(3,4-dichlorobenzoyl)-4-[1-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is CC(c1ccc(OC(F)F)c(F)c1)N1C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)n2nc3c(c2C1=O)CN(C(=O)c1ccc(Cl)c(Cl)c1)[C@H](C)C3.

What is the InChIKey of (6S,11R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-12-(3,4-dichlorobenzoyl)-4-[1-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?

The InChIKey is DVXXHHQPTDFUHQ-XLCWFIMTSA-N. The full InChI is InChI=1S/C43H43Cl2F3N4O4Si/c1-26-20-37-33(24-50(26)40(53)29-16-18-34(44)35(45)21-29)39-41(54)51(27(2)28-17-19-38(36(46)22-28)56-42(47)48)23-30(52(39)49-37)25-55-57(43(3,4)5,31-12-8-6-9-13-31)32-14-10-7-11-15-32/h6-19,21-22,26-27,30,42H,20,23-25H2,1-5H3/t26-,27?,30+/m1/s1.

What are the key properties of (6S,11R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-12-(3,4-dichlorobenzoyl)-4-[1-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?

(6S,11R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-12-(3,4-dichlorobenzoyl)-4-[1-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one has a molecular weight of 835.83 g/mol, XLogP of 8.85, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,11R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-12-(3,4-dichlorobenzoyl)-4-[1-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is sourced from PubChem (CID 171482196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).