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

C31H29BrF3N7O3 — CID 163384022

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

(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 163384022) has the molecular formula C31H29BrF3N7O3 and a molecular weight of 684.52 g/mol. Its IUPAC name is (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.

Molecular Properties

• Compound Name: (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
• PubChem CID: 163384022
• Molecular Formula: C31H29BrF3N7O3
• Molecular Weight: 684.52 g/mol
• Exact Mass: 683.15
• IUPAC Name: (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
• SMILES: CC(C)Cc1cnn2c3c(c(=O)n(-c4ccc(-c5n[nH]c(=O)n5C)cc4)c12)C[C@H](C)N(C(=O)c1ccc(Br)c(C(F)(F)F)c1)C3
• InChI: InChI=1S/C31H29BrF3N7O3/c1-16(2)11-20-14-36-42-25-15-40(28(43)19-7-10-24(32)23(13-19)31(33,34)35)17(3)12-22(25)29(44)41(27(20)42)21-8-5-18(6-9-21)26-37-38-30(45)39(26)4/h5-10,13-14,16-17H,11-12,15H2,1-4H3,(H,38,45)/t17-/m0/s1
• InChIKey: UUYZPZCUEDJLTK-KRWDZBQOSA-N
• XLogP: 5.14
• TPSA: 110.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.52
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?

The IUPAC name of (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 163384022) is (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.

What is the SMILES notation for (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?

The canonical SMILES for (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)phenyl]-5-(2-methylpropyl)-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(-c5n[nH]c(=O)n5C)cc4)c12)C[C@H](C)N(C(=O)c1ccc(Br)c(C(F)(F)F)c1)C3.

What is the InChIKey of (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?

The InChIKey is UUYZPZCUEDJLTK-KRWDZBQOSA-N. The full InChI is InChI=1S/C31H29BrF3N7O3/c1-16(2)11-20-14-36-42-25-15-40(28(43)19-7-10-24(32)23(13-19)31(33,34)35)17(3)12-22(25)29(44)41(27(20)42)21-8-5-18(6-9-21)26-37-38-30(45)39(26)4/h5-10,13-14,16-17H,11-12,15H2,1-4H3,(H,38,45)/t17-/m0/s1.

What are the key properties of (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?

(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one has a molecular weight of 684.52 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is sourced from PubChem (CID 163384022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).