(11S,12R)-11-[4-[2-[2-[2-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]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

C48H44ClF2N9O4 — CID 155308303

IUPAC(11S,12R)-11-[4-[2-[2-[2-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]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(OCCOCCOCCNc2ccc([C@H]3Nc4cc(F)cc5c(=O)[nH]nc(c45)[C@@H]3c3ncnn3C)cc2)cc1)c1ccc2[nH]ncc2c1)c1ccc(Cl)cc1F
InChIInChI=1S/C48H44ClF2N9O4/c1-3-36(37-14-9-32(49)23-39(37)51)42(30-8-15-40-31(22-30)26-54-57-40)28-6-12-35(13-7-28)64-21-20-63-19-18-62-17-16-52-34-10-4-29(5-11-34)45-44(47-53-27-55-60(47)2)46-43-38(48(61)59-58-46)24-33(50)25-41(43)56-45/h4-15,22-27,44-45,52,56H,3,16-21H2,1-2H3,(H,54,57)(H,59,61)/b42-36+/t44-,45-/m1/s1
InChIKeyVTPCPDDKFGHWDY-YDXGWINDSA-N
MW884.39 g/mol
LogP9.05
Rot. Bonds17

About (11S,12R)-11-[4-[2-[2-[2-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]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-[2-[2-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]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 155308303) has the molecular formula C48H44ClF2N9O4 and a molecular weight of 884.39 g/mol. Its IUPAC name is (11S,12R)-11-[4-[2-[2-[2-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]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-[2-[2-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]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 CID155308303
Molecular FormulaC48H44ClF2N9O4
Molecular Weight884.39 g/mol
Exact Mass883.32
IUPAC Name(11S,12R)-11-[4-[2-[2-[2-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]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(OCCOCCOCCNc2ccc([C@H]3Nc4cc(F)cc5c(=O)[nH]nc(c45)[C@@H]3c3ncnn3C)cc2)cc1)c1ccc2[nH]ncc2c1)c1ccc(Cl)cc1F
InChIInChI=1S/C48H44ClF2N9O4/c1-3-36(37-14-9-32(49)23-39(37)51)42(30-8-15-40-31(22-30)26-54-57-40)28-6-12-35(13-7-28)64-21-20-63-19-18-62-17-16-52-34-10-4-29(5-11-34)45-44(47-53-27-55-60(47)2)46-43-38(48(61)59-58-46)24-33(50)25-41(43)56-45/h4-15,22-27,44-45,52,56H,3,16-21H2,1-2H3,(H,54,57)(H,59,61)/b42-36+/t44-,45-/m1/s1
InChIKeyVTPCPDDKFGHWDY-YDXGWINDSA-N
XLogP9.05
TPSA156.89 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.39
LogP ≤ 59.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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-[2-[2-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]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-[2-[2-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]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-[2-[2-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]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 155308303) is (11S,12R)-11-[4-[2-[2-[2-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]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-[2-[2-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]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-[2-[2-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]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(OCCOCCOCCNc2ccc([C@H]3Nc4cc(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-[2-[2-[2-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]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 VTPCPDDKFGHWDY-YDXGWINDSA-N. The full InChI is InChI=1S/C48H44ClF2N9O4/c1-3-36(37-14-9-32(49)23-39(37)51)42(30-8-15-40-31(22-30)26-54-57-40)28-6-12-35(13-7-28)64-21-20-63-19-18-62-17-16-52-34-10-4-29(5-11-34)45-44(47-53-27-55-60(47)2)46-43-38(48(61)59-58-46)24-33(50)25-41(43)56-45/h4-15,22-27,44-45,52,56H,3,16-21H2,1-2H3,(H,54,57)(H,59,61)/b42-36+/t44-,45-/m1/s1.
What are the key properties of (11S,12R)-11-[4-[2-[2-[2-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]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-[2-[2-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]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 884.39 g/mol, XLogP of 9.05, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,12R)-11-[4-[2-[2-[2-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]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 155308303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).