4-[12-(4-bromo-3-chlorobenzoyl)-8-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide

C32H24BrClF3N5O4 — CID 155655973

IUPAC4-[12-(4-bromo-3-chlorobenzoyl)-8-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccc(OC(F)(F)F)cc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1
InChIInChI=1S/C32H24BrClF3N5O4/c1-38-28(43)19-4-7-22(8-5-19)41-29-21(14-18-2-9-23(10-3-18)46-32(35,36)37)16-39-42(29)27-17-40(13-12-24(27)31(41)45)30(44)20-6-11-25(33)26(34)15-20/h2-11,15-16H,12-14,17H2,1H3,(H,38,43)
InChIKeyZUCSRPHQFCIILX-UHFFFAOYSA-N
MW714.93 g/mol
LogP5.95
Rot. Bonds6

About 4-[12-(4-bromo-3-chlorobenzoyl)-8-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide

4-[12-(4-bromo-3-chlorobenzoyl)-8-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide (PubChem CID 155655973) has the molecular formula C32H24BrClF3N5O4 and a molecular weight of 714.93 g/mol. Its IUPAC name is 4-[12-(4-bromo-3-chlorobenzoyl)-8-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[12-(4-bromo-3-chlorobenzoyl)-8-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
PubChem CID155655973
Molecular FormulaC32H24BrClF3N5O4
Molecular Weight714.93 g/mol
Exact Mass713.07
IUPAC Name4-[12-(4-bromo-3-chlorobenzoyl)-8-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccc(OC(F)(F)F)cc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1
InChIInChI=1S/C32H24BrClF3N5O4/c1-38-28(43)19-4-7-22(8-5-19)41-29-21(14-18-2-9-23(10-3-18)46-32(35,36)37)16-39-42(29)27-17-40(13-12-24(27)31(41)45)30(44)20-6-11-25(33)26(34)15-20/h2-11,15-16H,12-14,17H2,1H3,(H,38,43)
InChIKeyZUCSRPHQFCIILX-UHFFFAOYSA-N
XLogP5.95
TPSA97.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.93
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[12-(4-bromo-3-chlorobenzoyl)-8-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[12-(4-bromo-3-chlorobenzoyl)-8-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-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-(4-bromo-3-chlorobenzoyl)-8-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide (CID 155655973) is 4-[12-(4-bromo-3-chlorobenzoyl)-8-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-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-(4-bromo-3-chlorobenzoyl)-8-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-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-(4-bromo-3-chlorobenzoyl)-8-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-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(Cc5ccc(OC(F)(F)F)cc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1.
What is the InChIKey of 4-[12-(4-bromo-3-chlorobenzoyl)-8-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide?
The InChIKey is ZUCSRPHQFCIILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24BrClF3N5O4/c1-38-28(43)19-4-7-22(8-5-19)41-29-21(14-18-2-9-23(10-3-18)46-32(35,36)37)16-39-42(29)27-17-40(13-12-24(27)31(41)45)30(44)20-6-11-25(33)26(34)15-20/h2-11,15-16H,12-14,17H2,1H3,(H,38,43).
What are the key properties of 4-[12-(4-bromo-3-chlorobenzoyl)-8-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide?
4-[12-(4-bromo-3-chlorobenzoyl)-8-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-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 714.93 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[12-(4-bromo-3-chlorobenzoyl)-8-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-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 155655973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).