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

C32H24BrF3N8O2 — CID 163384079

IUPAC(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2H-tetrazol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESC[C@@H]1Cc2c(n3ncc(Cc4ccccc4)c3n(-c3ccc(-c4nn[nH]n4)cc3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C32H24BrF3N8O2/c1-18-13-24-27(17-42(18)30(45)21-9-12-26(33)25(15-21)32(34,35)36)44-29(22(16-37-44)14-19-5-3-2-4-6-19)43(31(24)46)23-10-7-20(8-11-23)28-38-40-41-39-28/h2-12,15-16,18H,13-14,17H2,1H3,(H,38,39,40,41)/t18-/m1/s1
InChIKeyKNGKOWHXWAGTKK-GOSISDBHSA-N
MW689.50 g/mol
LogP5.62
Rot. Bonds5

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

(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2H-tetrazol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 163384079) has the molecular formula C32H24BrF3N8O2 and a molecular weight of 689.50 g/mol. Its IUPAC name is (11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2H-tetrazol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.

Molecular Properties

Compound Name(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2H-tetrazol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
PubChem CID163384079
Molecular FormulaC32H24BrF3N8O2
Molecular Weight689.50 g/mol
Exact Mass688.12
IUPAC Name(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2H-tetrazol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESC[C@@H]1Cc2c(n3ncc(Cc4ccccc4)c3n(-c3ccc(-c4nn[nH]n4)cc3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C32H24BrF3N8O2/c1-18-13-24-27(17-42(18)30(45)21-9-12-26(33)25(15-21)32(34,35)36)44-29(22(16-37-44)14-19-5-3-2-4-6-19)43(31(24)46)23-10-7-20(8-11-23)28-38-40-41-39-28/h2-12,15-16,18H,13-14,17H2,1H3,(H,38,39,40,41)/t18-/m1/s1
InChIKeyKNGKOWHXWAGTKK-GOSISDBHSA-N
XLogP5.62
TPSA114.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.50
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2H-tetrazol-5-yl)phenyl]-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 (11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2H-tetrazol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The IUPAC name of (11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2H-tetrazol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 163384079) is (11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2H-tetrazol-5-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 (11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2H-tetrazol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The canonical SMILES for (11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2H-tetrazol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is C[C@@H]1Cc2c(n3ncc(Cc4ccccc4)c3n(-c3ccc(-c4nn[nH]n4)cc3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of (11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2H-tetrazol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The InChIKey is KNGKOWHXWAGTKK-GOSISDBHSA-N. The full InChI is InChI=1S/C32H24BrF3N8O2/c1-18-13-24-27(17-42(18)30(45)21-9-12-26(33)25(15-21)32(34,35)36)44-29(22(16-37-44)14-19-5-3-2-4-6-19)43(31(24)46)23-10-7-20(8-11-23)28-38-40-41-39-28/h2-12,15-16,18H,13-14,17H2,1H3,(H,38,39,40,41)/t18-/m1/s1.
What are the key properties of (11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2H-tetrazol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2H-tetrazol-5-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 689.50 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2H-tetrazol-5-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 163384079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).