4-[12-(3,4-dichlorobenzoyl)-5-[2-[4-(difluoromethoxy)phenyl]ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide

C33H27Cl2F2N5O4 — CID 159309322

About 4-[12-(3,4-dichlorobenzoyl)-5-[2-[4-(difluoromethoxy)phenyl]ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide

4-[12-(3,4-dichlorobenzoyl)-5-[2-[4-(difluoromethoxy)phenyl]ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide (PubChem CID 159309322) has the molecular formula C33H27Cl2F2N5O4 and a molecular weight of 666.51 g/mol. Its IUPAC name is 4-[12-(3,4-dichlorobenzoyl)-5-[2-[4-(difluoromethoxy)phenyl]ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[12-(3,4-dichlorobenzoyl)-5-[2-[4-(difluoromethoxy)phenyl]ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
• PubChem CID: 159309322
• Molecular Formula: C33H27Cl2F2N5O4
• Molecular Weight: 666.51 g/mol
• Exact Mass: 665.14
• IUPAC Name: 4-[12-(3,4-dichlorobenzoyl)-5-[2-[4-(difluoromethoxy)phenyl]ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(CCc5ccc(OC(F)F)cc5)c24)CN(C(=O)c2ccc(Cl)c(Cl)c2)CC3)cc1
• InChI: InChI=1S/C33H27Cl2F2N5O4/c1-38-29(43)20-6-9-23(10-7-20)41-30-22(5-2-19-3-11-24(12-4-19)46-33(36)37)17-39-42(30)28-18-40(15-14-25(28)32(41)45)31(44)21-8-13-26(34)27(35)16-21/h3-4,6-13,16-17,33H,2,5,14-15,18H2,1H3,(H,38,43)
• InChIKey: LCIHRTDFMQZAJV-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 97.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.51
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[12-(3,4-dichlorobenzoyl)-5-[2-[4-(difluoromethoxy)phenyl]ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide?

The IUPAC name of 4-[12-(3,4-dichlorobenzoyl)-5-[2-[4-(difluoromethoxy)phenyl]ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide (CID 159309322) is 4-[12-(3,4-dichlorobenzoyl)-5-[2-[4-(difluoromethoxy)phenyl]ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide.

What is the SMILES notation for 4-[12-(3,4-dichlorobenzoyl)-5-[2-[4-(difluoromethoxy)phenyl]ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide?

The canonical SMILES for 4-[12-(3,4-dichlorobenzoyl)-5-[2-[4-(difluoromethoxy)phenyl]ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide is CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(CCc5ccc(OC(F)F)cc5)c24)CN(C(=O)c2ccc(Cl)c(Cl)c2)CC3)cc1.

What is the InChIKey of 4-[12-(3,4-dichlorobenzoyl)-5-[2-[4-(difluoromethoxy)phenyl]ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide?

The InChIKey is LCIHRTDFMQZAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27Cl2F2N5O4/c1-38-29(43)20-6-9-23(10-7-20)41-30-22(5-2-19-3-11-24(12-4-19)46-33(36)37)17-39-42(30)28-18-40(15-14-25(28)32(41)45)31(44)21-8-13-26(34)27(35)16-21/h3-4,6-13,16-17,33H,2,5,14-15,18H2,1H3,(H,38,43).

What are the key properties of 4-[12-(3,4-dichlorobenzoyl)-5-[2-[4-(difluoromethoxy)phenyl]ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide?

4-[12-(3,4-dichlorobenzoyl)-5-[2-[4-(difluoromethoxy)phenyl]ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide has a molecular weight of 666.51 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[12-(3,4-dichlorobenzoyl)-5-[2-[4-(difluoromethoxy)phenyl]ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide is sourced from PubChem (CID 159309322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).