(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[3-(methylamino)-1H-indazol-6-yl]-11-propyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

C35H31BrF3N7O2 — CID 164782945

About (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[3-(methylamino)-1H-indazol-6-yl]-11-propyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[3-(methylamino)-1H-indazol-6-yl]-11-propyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 164782945) has the molecular formula C35H31BrF3N7O2 and a molecular weight of 718.58 g/mol. Its IUPAC name is (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[3-(methylamino)-1H-indazol-6-yl]-11-propyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.

Molecular Properties

• Compound Name: (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[3-(methylamino)-1H-indazol-6-yl]-11-propyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
• PubChem CID: 164782945
• Molecular Formula: C35H31BrF3N7O2
• Molecular Weight: 718.58 g/mol
• Exact Mass: 717.17
• IUPAC Name: (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[3-(methylamino)-1H-indazol-6-yl]-11-propyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
• SMILES: CCC[C@H]1Cc2c(n3ncc(Cc4ccccc4)c3n(-c3ccc4c(NC)n[nH]c4c3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1
• InChI: InChI=1S/C35H31BrF3N7O2/c1-3-7-23-16-26-30(19-44(23)33(47)21-10-13-28(36)27(15-21)35(37,38)39)46-32(22(18-41-46)14-20-8-5-4-6-9-20)45(34(26)48)24-11-12-25-29(17-24)42-43-31(25)40-2/h4-6,8-13,15,17-18,23H,3,7,14,16,19H2,1-2H3,(H2,40,42,43)/t23-/m0/s1
• InChIKey: UJLFUQQOTWKGRK-QHCPKHFHSA-N
• XLogP: 7.14
• TPSA: 100.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.58
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[3-(methylamino)-1H-indazol-6-yl]-11-propyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?

The IUPAC name of (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[3-(methylamino)-1H-indazol-6-yl]-11-propyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 164782945) is (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[3-(methylamino)-1H-indazol-6-yl]-11-propyl-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)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[3-(methylamino)-1H-indazol-6-yl]-11-propyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?

The canonical SMILES for (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[3-(methylamino)-1H-indazol-6-yl]-11-propyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is CCC[C@H]1Cc2c(n3ncc(Cc4ccccc4)c3n(-c3ccc4c(NC)n[nH]c4c3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1.

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

The InChIKey is UJLFUQQOTWKGRK-QHCPKHFHSA-N. The full InChI is InChI=1S/C35H31BrF3N7O2/c1-3-7-23-16-26-30(19-44(23)33(47)21-10-13-28(36)27(15-21)35(37,38)39)46-32(22(18-41-46)14-20-8-5-4-6-9-20)45(34(26)48)24-11-12-25-29(17-24)42-43-31(25)40-2/h4-6,8-13,15,17-18,23H,3,7,14,16,19H2,1-2H3,(H2,40,42,43)/t23-/m0/s1.

What are the key properties of (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[3-(methylamino)-1H-indazol-6-yl]-11-propyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?

(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[3-(methylamino)-1H-indazol-6-yl]-11-propyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one has a molecular weight of 718.58 g/mol, XLogP of 7.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[3-(methylamino)-1H-indazol-6-yl]-11-propyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is sourced from PubChem (CID 164782945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).