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

C34H27BrF3N7O2 — CID 163384101

IUPAC(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(3-methyltriazol-4-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(-c4cnnn4C)cc3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C34H27BrF3N7O2/c1-20-14-26-30(19-43(20)32(46)23-10-13-28(35)27(16-23)34(36,37)38)45-31(24(17-40-45)15-21-6-4-3-5-7-21)44(33(26)47)25-11-8-22(9-12-25)29-18-39-41-42(29)2/h3-13,16-18,20H,14-15,19H2,1-2H3/t20-/m1/s1
InChIKeyJRQJFWXIZKPJLC-HXUWFJFHSA-N
MW702.54 g/mol
LogP6.24
Rot. Bonds5

About (11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(3-methyltriazol-4-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-(3-methyltriazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 163384101) has the molecular formula C34H27BrF3N7O2 and a molecular weight of 702.54 g/mol. Its IUPAC name is (11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(3-methyltriazol-4-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-(3-methyltriazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
PubChem CID163384101
Molecular FormulaC34H27BrF3N7O2
Molecular Weight702.54 g/mol
Exact Mass701.14
IUPAC Name(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(3-methyltriazol-4-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(-c4cnnn4C)cc3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C34H27BrF3N7O2/c1-20-14-26-30(19-43(20)32(46)23-10-13-28(35)27(16-23)34(36,37)38)45-31(24(17-40-45)15-21-6-4-3-5-7-21)44(33(26)47)25-11-8-22(9-12-25)29-18-39-41-42(29)2/h3-13,16-18,20H,14-15,19H2,1-2H3/t20-/m1/s1
InChIKeyJRQJFWXIZKPJLC-HXUWFJFHSA-N
XLogP6.24
TPSA90.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.54
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(3-methyltriazol-4-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-(3-methyltriazol-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 (11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(3-methyltriazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 163384101) is (11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(3-methyltriazol-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 (11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(3-methyltriazol-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 (11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(3-methyltriazol-4-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(-c4cnnn4C)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-(3-methyltriazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The InChIKey is JRQJFWXIZKPJLC-HXUWFJFHSA-N. The full InChI is InChI=1S/C34H27BrF3N7O2/c1-20-14-26-30(19-43(20)32(46)23-10-13-28(35)27(16-23)34(36,37)38)45-31(24(17-40-45)15-21-6-4-3-5-7-21)44(33(26)47)25-11-8-22(9-12-25)29-18-39-41-42(29)2/h3-13,16-18,20H,14-15,19H2,1-2H3/t20-/m1/s1.
What are the key properties of (11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(3-methyltriazol-4-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-(3-methyltriazol-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 702.54 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 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-(3-methyltriazol-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 163384101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).