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

C31H29BrF3N7O2 — CID 163383890

IUPAC(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESCC(C)Cc1cnn2c3c(c(=O)n(-c4ccc(-c5nncn5C)cc4)c12)C[C@@H](C)N(C(=O)c1ccc(Br)c(C(F)(F)F)c1)C3
InChIInChI=1S/C31H29BrF3N7O2/c1-17(2)11-21-14-37-42-26-15-40(29(43)20-7-10-25(32)24(13-20)31(33,34)35)18(3)12-23(26)30(44)41(28(21)42)22-8-5-19(6-9-22)27-38-36-16-39(27)4/h5-10,13-14,16-18H,11-12,15H2,1-4H3/t18-/m1/s1
InChIKeyDODPSYBZRRNSHP-GOSISDBHSA-N
MW668.52 g/mol
LogP5.85
Rot. Bonds5

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

(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 163383890) has the molecular formula C31H29BrF3N7O2 and a molecular weight of 668.52 g/mol. Its IUPAC name is (11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-7-[4-(4-methyl-1,2,4-triazol-3-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)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
PubChem CID163383890
Molecular FormulaC31H29BrF3N7O2
Molecular Weight668.52 g/mol
Exact Mass667.15
IUPAC Name(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESCC(C)Cc1cnn2c3c(c(=O)n(-c4ccc(-c5nncn5C)cc4)c12)C[C@@H](C)N(C(=O)c1ccc(Br)c(C(F)(F)F)c1)C3
InChIInChI=1S/C31H29BrF3N7O2/c1-17(2)11-21-14-37-42-26-15-40(29(43)20-7-10-25(32)24(13-20)31(33,34)35)18(3)12-23(26)30(44)41(28(21)42)22-8-5-19(6-9-22)27-38-36-16-39(27)4/h5-10,13-14,16-18H,11-12,15H2,1-4H3/t18-/m1/s1
InChIKeyDODPSYBZRRNSHP-GOSISDBHSA-N
XLogP5.85
TPSA90.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.52
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-7-[4-(4-methyl-1,2,4-triazol-3-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)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-7-[4-(4-methyl-1,2,4-triazol-3-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)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 163383890) is (11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-7-[4-(4-methyl-1,2,4-triazol-3-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)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-7-[4-(4-methyl-1,2,4-triazol-3-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)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is CC(C)Cc1cnn2c3c(c(=O)n(-c4ccc(-c5nncn5C)cc4)c12)C[C@@H](C)N(C(=O)c1ccc(Br)c(C(F)(F)F)c1)C3.
What is the InChIKey of (11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The InChIKey is DODPSYBZRRNSHP-GOSISDBHSA-N. The full InChI is InChI=1S/C31H29BrF3N7O2/c1-17(2)11-21-14-37-42-26-15-40(29(43)20-7-10-25(32)24(13-20)31(33,34)35)18(3)12-23(26)30(44)41(28(21)42)22-8-5-19(6-9-22)27-38-36-16-39(27)4/h5-10,13-14,16-18H,11-12,15H2,1-4H3/t18-/m1/s1.
What are the key properties of (11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-7-[4-(4-methyl-1,2,4-triazol-3-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 668.52 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-7-[4-(4-methyl-1,2,4-triazol-3-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 163383890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).