(11S,12R)-11-[4-[3-[3-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]propyl]phenyl]-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one

C49H44ClF2N7O3 — CID 159252070

About (11S,12R)-11-[4-[3-[3-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]propyl]phenyl]-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one

(11S,12R)-11-[4-[3-[3-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]propyl]phenyl]-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one (PubChem CID 159252070) has the molecular formula C49H44ClF2N7O3 and a molecular weight of 852.39 g/mol. Its IUPAC name is (11S,12R)-11-[4-[3-[3-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]propyl]phenyl]-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one.

Molecular Properties

• Compound Name: (11S,12R)-11-[4-[3-[3-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]propyl]phenyl]-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one
• PubChem CID: 159252070
• Molecular Formula: C49H44ClF2N7O3
• Molecular Weight: 852.39 g/mol
• Exact Mass: 851.32
• IUPAC Name: (11S,12R)-11-[4-[3-[3-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]propyl]phenyl]-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one
• SMILES: CC/C(=C(/c1ccc(OCCCOCCCc2ccc([C@H]3Cc4cc(F)cc5c(=O)[nH]nc(c45)[C@@H]3c3ncnn3C)cc2)cc1)c1ccc2[nH]ncc2c1)c1ccc(Cl)cc1F
• InChI: InChI=1S/C49H44ClF2N7O3/c1-3-38(39-17-14-35(50)25-42(39)52)44(32-13-18-43-34(22-32)27-54-56-43)31-11-15-37(16-12-31)62-21-5-20-61-19-4-6-29-7-9-30(10-8-29)40-24-33-23-36(51)26-41-45(33)47(57-58-49(41)60)46(40)48-53-28-55-59(48)2/h7-18,22-23,25-28,40,46H,3-6,19-21,24H2,1-2H3,(H,54,56)(H,58,60)/b44-38+/t40-,46-/m1/s1
• InChIKey: KVKOABYEJQDEIH-NLITVILESA-N
• XLogP: 10.12
• TPSA: 123.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.39
LogP ≤ 5	10.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (11S,12R)-11-[4-[3-[3-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]propyl]phenyl]-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one?

The IUPAC name of (11S,12R)-11-[4-[3-[3-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]propyl]phenyl]-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one (CID 159252070) is (11S,12R)-11-[4-[3-[3-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]propyl]phenyl]-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one.

What is the SMILES notation for (11S,12R)-11-[4-[3-[3-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]propyl]phenyl]-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one?

The canonical SMILES for (11S,12R)-11-[4-[3-[3-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]propyl]phenyl]-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one is CC/C(=C(/c1ccc(OCCCOCCCc2ccc([C@H]3Cc4cc(F)cc5c(=O)[nH]nc(c45)[C@@H]3c3ncnn3C)cc2)cc1)c1ccc2[nH]ncc2c1)c1ccc(Cl)cc1F.

What is the InChIKey of (11S,12R)-11-[4-[3-[3-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]propyl]phenyl]-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one?

The InChIKey is KVKOABYEJQDEIH-NLITVILESA-N. The full InChI is InChI=1S/C49H44ClF2N7O3/c1-3-38(39-17-14-35(50)25-42(39)52)44(32-13-18-43-34(22-32)27-54-56-43)31-11-15-37(16-12-31)62-21-5-20-61-19-4-6-29-7-9-30(10-8-29)40-24-33-23-36(51)26-41-45(33)47(57-58-49(41)60)46(40)48-53-28-55-59(48)2/h7-18,22-23,25-28,40,46H,3-6,19-21,24H2,1-2H3,(H,54,56)(H,58,60)/b44-38+/t40-,46-/m1/s1.

What are the key properties of (11S,12R)-11-[4-[3-[3-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]propyl]phenyl]-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one?

(11S,12R)-11-[4-[3-[3-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]propyl]phenyl]-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one has a molecular weight of 852.39 g/mol, XLogP of 10.12, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (11S,12R)-11-[4-[3-[3-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]propyl]phenyl]-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one is sourced from PubChem (CID 159252070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).