2-[4-[[2-[2-[2-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]ethylamino]methyl]phenyl]-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

C47H44ClF2N5O4 — CID 155308074

IUPAC2-[4-[[2-[2-[2-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]ethylamino]methyl]phenyl]-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESCC/C(=C(/c1ccc(OCCOCCOCCNCc2ccc(-c3[nH]c4cc(F)cc5c4c3CCNC5=O)cc2)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl
InChIInChI=1S/C47H44ClF2N5O4/c1-2-37(38-13-10-34(49)25-41(38)48)44(32-9-14-42-33(23-32)28-53-55-42)30-7-11-36(12-8-30)59-22-21-58-20-19-57-18-17-51-27-29-3-5-31(6-4-29)46-39-15-16-52-47(56)40-24-35(50)26-43(54-46)45(39)40/h3-14,23-26,28,51,54H,2,15-22,27H2,1H3,(H,52,56)(H,53,55)/b44-37+
InChIKeyHGRYDQDVPMJRFA-QDIWCCNHSA-N
MW816.35 g/mol
LogP9.50
Rot. Bonds17

About 2-[4-[[2-[2-[2-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]ethylamino]methyl]phenyl]-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

2-[4-[[2-[2-[2-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]ethylamino]methyl]phenyl]-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (PubChem CID 155308074) has the molecular formula C47H44ClF2N5O4 and a molecular weight of 816.35 g/mol. Its IUPAC name is 2-[4-[[2-[2-[2-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]ethylamino]methyl]phenyl]-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-[4-[[2-[2-[2-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]ethylamino]methyl]phenyl]-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
PubChem CID155308074
Molecular FormulaC47H44ClF2N5O4
Molecular Weight816.35 g/mol
Exact Mass815.30
IUPAC Name2-[4-[[2-[2-[2-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]ethylamino]methyl]phenyl]-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESCC/C(=C(/c1ccc(OCCOCCOCCNCc2ccc(-c3[nH]c4cc(F)cc5c4c3CCNC5=O)cc2)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl
InChIInChI=1S/C47H44ClF2N5O4/c1-2-37(38-13-10-34(49)25-41(38)48)44(32-9-14-42-33(23-32)28-53-55-42)30-7-11-36(12-8-30)59-22-21-58-20-19-57-18-17-51-27-29-3-5-31(6-4-29)46-39-15-16-52-47(56)40-24-35(50)26-43(54-46)45(39)40/h3-14,23-26,28,51,54H,2,15-22,27H2,1H3,(H,52,56)(H,53,55)/b44-37+
InChIKeyHGRYDQDVPMJRFA-QDIWCCNHSA-N
XLogP9.50
TPSA113.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.35
LogP ≤ 59.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[[2-[2-[2-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]ethylamino]methyl]phenyl]-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[2-[2-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]ethylamino]methyl]phenyl]-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-[4-[[2-[2-[2-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]ethylamino]methyl]phenyl]-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (CID 155308074) is 2-[4-[[2-[2-[2-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]ethylamino]methyl]phenyl]-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 2-[4-[[2-[2-[2-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]ethylamino]methyl]phenyl]-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-[4-[[2-[2-[2-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]ethylamino]methyl]phenyl]-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is CC/C(=C(/c1ccc(OCCOCCOCCNCc2ccc(-c3[nH]c4cc(F)cc5c4c3CCNC5=O)cc2)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl.
What is the InChIKey of 2-[4-[[2-[2-[2-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]ethylamino]methyl]phenyl]-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The InChIKey is HGRYDQDVPMJRFA-QDIWCCNHSA-N. The full InChI is InChI=1S/C47H44ClF2N5O4/c1-2-37(38-13-10-34(49)25-41(38)48)44(32-9-14-42-33(23-32)28-53-55-42)30-7-11-36(12-8-30)59-22-21-58-20-19-57-18-17-51-27-29-3-5-31(6-4-29)46-39-15-16-52-47(56)40-24-35(50)26-43(54-46)45(39)40/h3-14,23-26,28,51,54H,2,15-22,27H2,1H3,(H,52,56)(H,53,55)/b44-37+.
What are the key properties of 2-[4-[[2-[2-[2-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]ethylamino]methyl]phenyl]-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
2-[4-[[2-[2-[2-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]ethylamino]methyl]phenyl]-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one has a molecular weight of 816.35 g/mol, XLogP of 9.50, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[2-[2-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]ethylamino]methyl]phenyl]-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 155308074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).