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

C33H30BrF3N6O2 — CID 164953322

About (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-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]-5-(cyclobutylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 164953322) has the molecular formula C33H30BrF3N6O2 and a molecular weight of 679.54 g/mol. Its IUPAC name is (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-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: (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
• PubChem CID: 164953322
• Molecular Formula: C33H30BrF3N6O2
• Molecular Weight: 679.54 g/mol
• Exact Mass: 678.16
• IUPAC Name: (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
• SMILES: Cc1[nH]cnc1-c1ccc(-n2c(=O)c3c(n4ncc(CC5CCC5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@@H](C)C3)cc1
• InChI: InChI=1S/C33H30BrF3N6O2/c1-18-12-25-28(16-41(18)31(44)22-8-11-27(34)26(14-22)33(35,36)37)43-30(23(15-40-43)13-20-4-3-5-20)42(32(25)45)24-9-6-21(7-10-24)29-19(2)38-17-39-29/h6-11,14-15,17-18,20H,3-5,12-13,16H2,1-2H3,(H,38,39)/t18-/m0/s1
• InChIKey: GRBBUURLCRWDIR-SFHVURJKSA-N
• XLogP: 6.89
• TPSA: 88.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.54
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-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 (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 164953322) is (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-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 (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-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 (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is Cc1[nH]cnc1-c1ccc(-n2c(=O)c3c(n4ncc(CC5CCC5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@@H](C)C3)cc1.

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

The InChIKey is GRBBUURLCRWDIR-SFHVURJKSA-N. The full InChI is InChI=1S/C33H30BrF3N6O2/c1-18-12-25-28(16-41(18)31(44)22-8-11-27(34)26(14-22)33(35,36)37)43-30(23(15-40-43)13-20-4-3-5-20)42(32(25)45)24-9-6-21(7-10-24)29-19(2)38-17-39-29/h6-11,14-15,17-18,20H,3-5,12-13,16H2,1-2H3,(H,38,39)/t18-/m0/s1.

What are the key properties of (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-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]-5-(cyclobutylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-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 679.54 g/mol, XLogP of 6.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-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 164953322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).