(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-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

C34H27BrF3N7O3 — CID 164783000

IUPAC(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-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
SMILESC[C@@H]1Cc2c(n3ncc(Cc4ccccc4)c3n(-c3ccc(-c4nn(C)c(=O)[nH]4)cc3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C34H27BrF3N7O3/c1-19-14-25-28(18-43(19)31(46)22-10-13-27(35)26(16-22)34(36,37)38)45-30(23(17-39-45)15-20-6-4-3-5-7-20)44(32(25)47)24-11-8-21(9-12-24)29-40-33(48)42(2)41-29/h3-13,16-17,19H,14-15,18H2,1-2H3,(H,40,41,48)/t19-/m1/s1
InChIKeyKRNYYQJBUFMKLM-LJQANCHMSA-N
MW718.53 g/mol
LogP5.53
Rot. Bonds5

About (11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-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)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-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 164783000) has the molecular formula C34H27BrF3N7O3 and a molecular weight of 718.53 g/mol. Its IUPAC name is (11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-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)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-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 CID164783000
Molecular FormulaC34H27BrF3N7O3
Molecular Weight718.53 g/mol
Exact Mass717.13
IUPAC Name(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-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
SMILESC[C@@H]1Cc2c(n3ncc(Cc4ccccc4)c3n(-c3ccc(-c4nn(C)c(=O)[nH]4)cc3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C34H27BrF3N7O3/c1-19-14-25-28(18-43(19)31(46)22-10-13-27(35)26(16-22)34(36,37)38)45-30(23(17-39-45)15-20-6-4-3-5-7-20)44(32(25)47)24-11-8-21(9-12-24)29-40-33(48)42(2)41-29/h3-13,16-17,19H,14-15,18H2,1-2H3,(H,40,41,48)/t19-/m1/s1
InChIKeyKRNYYQJBUFMKLM-LJQANCHMSA-N
XLogP5.53
TPSA110.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.53
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-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)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-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)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-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 164783000) is (11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-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)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-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)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-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 C[C@@H]1Cc2c(n3ncc(Cc4ccccc4)c3n(-c3ccc(-c4nn(C)c(=O)[nH]4)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-(1-methyl-5-oxo-4H-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 KRNYYQJBUFMKLM-LJQANCHMSA-N. The full InChI is InChI=1S/C34H27BrF3N7O3/c1-19-14-25-28(18-43(19)31(46)22-10-13-27(35)26(16-22)34(36,37)38)45-30(23(17-39-45)15-20-6-4-3-5-7-20)44(32(25)47)24-11-8-21(9-12-24)29-40-33(48)42(2)41-29/h3-13,16-17,19H,14-15,18H2,1-2H3,(H,40,41,48)/t19-/m1/s1.
What are the key properties of (11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-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)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-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 718.53 g/mol, XLogP of 5.53, 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-(1-methyl-5-oxo-4H-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 164783000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).