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

C33H25BrF3N7O2 — CID 163383854

IUPAC5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(5-methyl-2H-triazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESCc1n[nH]nc1-c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)CC3)cc1
InChIInChI=1S/C33H25BrF3N7O2/c1-19-29(40-41-39-19)21-7-10-24(11-8-21)43-30-23(15-20-5-3-2-4-6-20)17-38-44(30)28-18-42(14-13-25(28)32(43)46)31(45)22-9-12-27(34)26(16-22)33(35,36)37/h2-12,16-17H,13-15,18H2,1H3,(H,39,40,41)
InChIKeyMRHGZYFXYVZIAO-UHFFFAOYSA-N
MW688.51 g/mol
LogP6.15
Rot. Bonds5

About 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(5-methyl-2H-triazol-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-(5-methyl-2H-triazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 163383854) has the molecular formula C33H25BrF3N7O2 and a molecular weight of 688.51 g/mol. Its IUPAC name is 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(5-methyl-2H-triazol-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-(5-methyl-2H-triazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
PubChem CID163383854
Molecular FormulaC33H25BrF3N7O2
Molecular Weight688.51 g/mol
Exact Mass687.12
IUPAC Name5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(5-methyl-2H-triazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESCc1n[nH]nc1-c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)CC3)cc1
InChIInChI=1S/C33H25BrF3N7O2/c1-19-29(40-41-39-19)21-7-10-24(11-8-21)43-30-23(15-20-5-3-2-4-6-20)17-38-44(30)28-18-42(14-13-25(28)32(43)46)31(45)22-9-12-27(34)26(16-22)33(35,36)37/h2-12,16-17H,13-15,18H2,1H3,(H,39,40,41)
InChIKeyMRHGZYFXYVZIAO-UHFFFAOYSA-N
XLogP6.15
TPSA101.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.51
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(5-methyl-2H-triazol-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-(5-methyl-2H-triazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 163383854) is 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(5-methyl-2H-triazol-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-(5-methyl-2H-triazol-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-(5-methyl-2H-triazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is Cc1n[nH]nc1-c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)CC3)cc1.
What is the InChIKey of 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(5-methyl-2H-triazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The InChIKey is MRHGZYFXYVZIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25BrF3N7O2/c1-19-29(40-41-39-19)21-7-10-24(11-8-21)43-30-23(15-20-5-3-2-4-6-20)17-38-44(30)28-18-42(14-13-25(28)32(43)46)31(45)22-9-12-27(34)26(16-22)33(35,36)37/h2-12,16-17H,13-15,18H2,1H3,(H,39,40,41).
What are the key properties of 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(5-methyl-2H-triazol-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-(5-methyl-2H-triazol-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 688.51 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(5-methyl-2H-triazol-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 163383854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).