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

C33H23BrF6N8O2 — CID 163384005

IUPAC5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESCC1Cc2c(n3ncc(Cc4ccccc4)c3n(-c3ccc(-n4nnnc4C(F)(F)F)cc3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C33H23BrF6N8O2/c1-18-13-24-27(17-45(18)29(49)20-7-12-26(34)25(15-20)32(35,36)37)48-28(21(16-41-48)14-19-5-3-2-4-6-19)46(30(24)50)22-8-10-23(11-9-22)47-31(33(38,39)40)42-43-44-47/h2-12,15-16,18H,13-14,17H2,1H3
InChIKeyGFCDENSCYFCVPU-UHFFFAOYSA-N
MW757.49 g/mol
LogP6.44
Rot. Bonds5

About 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-[5-(trifluoromethyl)tetrazol-1-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]-11-methyl-7-[4-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 163384005) has the molecular formula C33H23BrF6N8O2 and a molecular weight of 757.49 g/mol. Its IUPAC name is 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-[5-(trifluoromethyl)tetrazol-1-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]-11-methyl-7-[4-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
PubChem CID163384005
Molecular FormulaC33H23BrF6N8O2
Molecular Weight757.49 g/mol
Exact Mass756.10
IUPAC Name5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESCC1Cc2c(n3ncc(Cc4ccccc4)c3n(-c3ccc(-n4nnnc4C(F)(F)F)cc3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C33H23BrF6N8O2/c1-18-13-24-27(17-45(18)29(49)20-7-12-26(34)25(15-20)32(35,36)37)48-28(21(16-41-48)14-19-5-3-2-4-6-19)46(30(24)50)22-8-10-23(11-9-22)47-31(33(38,39)40)42-43-44-47/h2-12,15-16,18H,13-14,17H2,1H3
InChIKeyGFCDENSCYFCVPU-UHFFFAOYSA-N
XLogP6.44
TPSA103.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.49
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-[5-(trifluoromethyl)tetrazol-1-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]-11-methyl-7-[4-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 163384005) is 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-[5-(trifluoromethyl)tetrazol-1-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]-11-methyl-7-[4-[5-(trifluoromethyl)tetrazol-1-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]-11-methyl-7-[4-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is CC1Cc2c(n3ncc(Cc4ccccc4)c3n(-c3ccc(-n4nnnc4C(F)(F)F)cc3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The InChIKey is GFCDENSCYFCVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23BrF6N8O2/c1-18-13-24-27(17-45(18)29(49)20-7-12-26(34)25(15-20)32(35,36)37)48-28(21(16-41-48)14-19-5-3-2-4-6-19)46(30(24)50)22-8-10-23(11-9-22)47-31(33(38,39)40)42-43-44-47/h2-12,15-16,18H,13-14,17H2,1H3.
What are the key properties of 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-[5-(trifluoromethyl)tetrazol-1-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]-11-methyl-7-[4-[5-(trifluoromethyl)tetrazol-1-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 757.49 g/mol, XLogP of 6.44, 5 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]-11-methyl-7-[4-[5-(trifluoromethyl)tetrazol-1-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 163384005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).