5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

C41H33BrF3N7O3 — CID 164783073

IUPAC5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESCOc1ccc(Cn2nnc(C)c2-c2ccc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)c3ccc(Br)c(C(F)(F)F)c3)CC4)cc2)cc1
InChIInChI=1S/C41H33BrF3N7O3/c1-25-37(50(48-47-25)23-27-8-15-32(55-2)16-9-27)28-10-13-31(14-11-28)51-38-30(20-26-6-4-3-5-7-26)22-46-52(38)36-24-49(19-18-33(36)40(51)54)39(53)29-12-17-35(42)34(21-29)41(43,44)45/h3-17,21-22H,18-20,23-24H2,1-2H3
InChIKeyCWYMNWLEPKCEEZ-UHFFFAOYSA-N
MW808.66 g/mol
LogP7.68
Rot. Bonds8

About 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 164783073) has the molecular formula C41H33BrF3N7O3 and a molecular weight of 808.66 g/mol. Its IUPAC name is 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.

Molecular Properties

Compound Name5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
PubChem CID164783073
Molecular FormulaC41H33BrF3N7O3
Molecular Weight808.66 g/mol
Exact Mass807.18
IUPAC Name5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESCOc1ccc(Cn2nnc(C)c2-c2ccc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)c3ccc(Br)c(C(F)(F)F)c3)CC4)cc2)cc1
InChIInChI=1S/C41H33BrF3N7O3/c1-25-37(50(48-47-25)23-27-8-15-32(55-2)16-9-27)28-10-13-31(14-11-28)51-38-30(20-26-6-4-3-5-7-26)22-46-52(38)36-24-49(19-18-33(36)40(51)54)39(53)29-12-17-35(42)34(21-29)41(43,44)45/h3-17,21-22H,18-20,23-24H2,1-2H3
InChIKeyCWYMNWLEPKCEEZ-UHFFFAOYSA-N
XLogP7.68
TPSA99.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.66
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one 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 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-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-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 164783073) is 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-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-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-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-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is COc1ccc(Cn2nnc(C)c2-c2ccc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)c3ccc(Br)c(C(F)(F)F)c3)CC4)cc2)cc1.
What is the InChIKey of 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The InChIKey is CWYMNWLEPKCEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H33BrF3N7O3/c1-25-37(50(48-47-25)23-27-8-15-32(55-2)16-9-27)28-10-13-31(14-11-28)51-38-30(20-26-6-4-3-5-7-26)22-46-52(38)36-24-49(19-18-33(36)40(51)54)39(53)29-12-17-35(42)34(21-29)41(43,44)45/h3-17,21-22H,18-20,23-24H2,1-2H3.
What are the key properties of 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-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 808.66 g/mol, XLogP of 7.68, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-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 164783073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).