(11S,12R)-11-[4-[2-[3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]ethylamino]phenyl]-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one

C47H42ClF2N9O3 — CID 155308073

IUPAC(11S,12R)-11-[4-[2-[3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]ethylamino]phenyl]-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
SMILESCC/C(=C(/c1ccc(OCCCOCCNc2ccc([C@H]3Nc4cc(F)cc5c(=O)[nH]nc(c45)[C@@H]3c3ncnn3C)cc2)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl
InChIInChI=1S/C47H42ClF2N9O3/c1-3-35(36-15-10-31(49)23-38(36)48)41(29-9-16-39-30(21-29)25-53-56-39)27-7-13-34(14-8-27)62-19-4-18-61-20-17-51-33-11-5-28(6-12-33)44-43(46-52-26-54-59(46)2)45-42-37(47(60)58-57-45)22-32(50)24-40(42)55-44/h5-16,21-26,43-44,51,55H,3-4,17-20H2,1-2H3,(H,53,56)(H,58,60)/b41-35+/t43-,44-/m1/s1
InChIKeyOSOKIDQQZJAEKF-VVQWYLQESA-N
MW854.36 g/mol
LogP9.42
Rot. Bonds15

About (11S,12R)-11-[4-[2-[3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]ethylamino]phenyl]-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one

(11S,12R)-11-[4-[2-[3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]ethylamino]phenyl]-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one (PubChem CID 155308073) has the molecular formula C47H42ClF2N9O3 and a molecular weight of 854.36 g/mol. Its IUPAC name is (11S,12R)-11-[4-[2-[3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]ethylamino]phenyl]-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one.

Molecular Properties

Compound Name(11S,12R)-11-[4-[2-[3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]ethylamino]phenyl]-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
PubChem CID155308073
Molecular FormulaC47H42ClF2N9O3
Molecular Weight854.36 g/mol
Exact Mass853.31
IUPAC Name(11S,12R)-11-[4-[2-[3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]ethylamino]phenyl]-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
SMILESCC/C(=C(/c1ccc(OCCCOCCNc2ccc([C@H]3Nc4cc(F)cc5c(=O)[nH]nc(c45)[C@@H]3c3ncnn3C)cc2)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl
InChIInChI=1S/C47H42ClF2N9O3/c1-3-35(36-15-10-31(49)23-38(36)48)41(29-9-16-39-30(21-29)25-53-56-39)27-7-13-34(14-8-27)62-19-4-18-61-20-17-51-33-11-5-28(6-12-33)44-43(46-52-26-54-59(46)2)45-42-37(47(60)58-57-45)22-32(50)24-40(42)55-44/h5-16,21-26,43-44,51,55H,3-4,17-20H2,1-2H3,(H,53,56)(H,58,60)/b41-35+/t43-,44-/m1/s1
InChIKeyOSOKIDQQZJAEKF-VVQWYLQESA-N
XLogP9.42
TPSA147.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.36
LogP ≤ 59.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (11S,12R)-11-[4-[2-[3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]ethylamino]phenyl]-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S,12R)-11-[4-[2-[3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]ethylamino]phenyl]-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
The IUPAC name of (11S,12R)-11-[4-[2-[3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]ethylamino]phenyl]-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one (CID 155308073) is (11S,12R)-11-[4-[2-[3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]ethylamino]phenyl]-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one.
What is the SMILES notation for (11S,12R)-11-[4-[2-[3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]ethylamino]phenyl]-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
The canonical SMILES for (11S,12R)-11-[4-[2-[3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]ethylamino]phenyl]-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one is CC/C(=C(/c1ccc(OCCCOCCNc2ccc([C@H]3Nc4cc(F)cc5c(=O)[nH]nc(c45)[C@@H]3c3ncnn3C)cc2)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl.
What is the InChIKey of (11S,12R)-11-[4-[2-[3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]ethylamino]phenyl]-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
The InChIKey is OSOKIDQQZJAEKF-VVQWYLQESA-N. The full InChI is InChI=1S/C47H42ClF2N9O3/c1-3-35(36-15-10-31(49)23-38(36)48)41(29-9-16-39-30(21-29)25-53-56-39)27-7-13-34(14-8-27)62-19-4-18-61-20-17-51-33-11-5-28(6-12-33)44-43(46-52-26-54-59(46)2)45-42-37(47(60)58-57-45)22-32(50)24-40(42)55-44/h5-16,21-26,43-44,51,55H,3-4,17-20H2,1-2H3,(H,53,56)(H,58,60)/b41-35+/t43-,44-/m1/s1.
What are the key properties of (11S,12R)-11-[4-[2-[3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]ethylamino]phenyl]-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
(11S,12R)-11-[4-[2-[3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]ethylamino]phenyl]-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one has a molecular weight of 854.36 g/mol, XLogP of 9.42, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,12R)-11-[4-[2-[3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]propoxy]ethylamino]phenyl]-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one is sourced from PubChem (CID 155308073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).