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

C42H35BrF3N7O3 — CID 164783040

IUPAC5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESCOc1ccc(Cn2c(C)nnc2-c2ccc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)c3ccc(Br)c(C(F)(F)F)c3)C(C)C4)cc2)cc1
InChIInChI=1S/C42H35BrF3N7O3/c1-25-19-34-37(24-50(25)40(54)30-13-18-36(43)35(21-30)42(44,45)46)53-39(31(22-47-53)20-27-7-5-4-6-8-27)52(41(34)55)32-14-11-29(12-15-32)38-49-48-26(2)51(38)23-28-9-16-33(56-3)17-10-28/h4-18,21-22,25H,19-20,23-24H2,1-3H3
InChIKeySNTDMHOKERRKFV-UHFFFAOYSA-N
MW822.69 g/mol
LogP8.07
Rot. Bonds8

About 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]phenyl]-11-methyl-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-[4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 164783040) has the molecular formula C42H35BrF3N7O3 and a molecular weight of 822.69 g/mol. Its IUPAC name is 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]phenyl]-11-methyl-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-[4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
PubChem CID164783040
Molecular FormulaC42H35BrF3N7O3
Molecular Weight822.69 g/mol
Exact Mass821.19
IUPAC Name5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESCOc1ccc(Cn2c(C)nnc2-c2ccc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)c3ccc(Br)c(C(F)(F)F)c3)C(C)C4)cc2)cc1
InChIInChI=1S/C42H35BrF3N7O3/c1-25-19-34-37(24-50(25)40(54)30-13-18-36(43)35(21-30)42(44,45)46)53-39(31(22-47-53)20-27-7-5-4-6-8-27)52(41(34)55)32-14-11-29(12-15-32)38-49-48-26(2)51(38)23-28-9-16-33(56-3)17-10-28/h4-18,21-22,25H,19-20,23-24H2,1-3H3
InChIKeySNTDMHOKERRKFV-UHFFFAOYSA-N
XLogP8.07
TPSA99.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.69
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]phenyl]-11-methyl-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-[4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 164783040) is 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]phenyl]-11-methyl-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-[4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]phenyl]-11-methyl-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-[4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is COc1ccc(Cn2c(C)nnc2-c2ccc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)c3ccc(Br)c(C(F)(F)F)c3)C(C)C4)cc2)cc1.
What is the InChIKey of 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The InChIKey is SNTDMHOKERRKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35BrF3N7O3/c1-25-19-34-37(24-50(25)40(54)30-13-18-36(43)35(21-30)42(44,45)46)53-39(31(22-47-53)20-27-7-5-4-6-8-27)52(41(34)55)32-14-11-29(12-15-32)38-49-48-26(2)51(38)23-28-9-16-33(56-3)17-10-28/h4-18,21-22,25H,19-20,23-24H2,1-3H3.
What are the key properties of 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]phenyl]-11-methyl-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-[4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one has a molecular weight of 822.69 g/mol, XLogP of 8.07, 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-[4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is sourced from PubChem (CID 164783040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).