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

C33H30BrF3N6O2 — CID 165012735

About (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(1-methylimidazol-2-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-(1-methylimidazol-2-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 165012735) 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-(1-methylimidazol-2-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-(1-methylimidazol-2-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
• PubChem CID: 165012735
• 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-(1-methylimidazol-2-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
• SMILES: C[C@H]1Cc2c(n3ncc(CC4CCC4)c3n(-c3ccc(-c4nccn4C)cc3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1
• InChI: InChI=1S/C33H30BrF3N6O2/c1-19-14-25-28(18-41(19)31(44)22-8-11-27(34)26(16-22)33(35,36)37)43-30(23(17-39-43)15-20-4-3-5-20)42(32(25)45)24-9-6-21(7-10-24)29-38-12-13-40(29)2/h6-13,16-17,19-20H,3-5,14-15,18H2,1-2H3/t19-/m0/s1
• InChIKey: VOHOAWVIJRYPGO-IBGZPJMESA-N
• XLogP: 6.60
• TPSA: 77.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.54
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(1-methylimidazol-2-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-(1-methylimidazol-2-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 165012735) is (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(1-methylimidazol-2-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-(1-methylimidazol-2-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-(1-methylimidazol-2-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(CC4CCC4)c3n(-c3ccc(-c4nccn4C)cc3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1.

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

The InChIKey is VOHOAWVIJRYPGO-IBGZPJMESA-N. The full InChI is InChI=1S/C33H30BrF3N6O2/c1-19-14-25-28(18-41(19)31(44)22-8-11-27(34)26(16-22)33(35,36)37)43-30(23(17-39-43)15-20-4-3-5-20)42(32(25)45)24-9-6-21(7-10-24)29-38-12-13-40(29)2/h6-13,16-17,19-20H,3-5,14-15,18H2,1-2H3/t19-/m0/s1.

What are the key properties of (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-7-[4-(1-methylimidazol-2-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-(1-methylimidazol-2-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 6.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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-(1-methylimidazol-2-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 165012735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).