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

C47H42ClF2N5O3 — CID 155308420

IUPAC6-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]-N-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]hexanamide
SMILESCC/C(=C(/c1ccc(OCCCCCC(=O)NCc2ccc(-c3[nH]c4cc(F)cc5c4c3CCNC5=O)cc2)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl
InChIInChI=1S/C47H42ClF2N5O3/c1-2-36(37-17-14-33(49)24-40(37)48)44(31-13-18-41-32(22-31)27-53-55-41)29-11-15-35(16-12-29)58-21-5-3-4-6-43(56)52-26-28-7-9-30(10-8-28)46-38-19-20-51-47(57)39-23-34(50)25-42(54-46)45(38)39/h7-18,22-25,27,54H,2-6,19-21,26H2,1H3,(H,51,57)(H,52,56)(H,53,55)/b44-36+
InChIKeyNORKEAJZQSDDIE-XKKMXDRASA-N
MW798.33 g/mol
LogP10.55
Rot. Bonds14

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

6-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]-N-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]hexanamide (PubChem CID 155308420) has the molecular formula C47H42ClF2N5O3 and a molecular weight of 798.33 g/mol. Its IUPAC name is 6-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]-N-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]hexanamide.

Molecular Properties

Compound Name6-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]-N-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]hexanamide
PubChem CID155308420
Molecular FormulaC47H42ClF2N5O3
Molecular Weight798.33 g/mol
Exact Mass797.29
IUPAC Name6-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]-N-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]hexanamide
SMILESCC/C(=C(/c1ccc(OCCCCCC(=O)NCc2ccc(-c3[nH]c4cc(F)cc5c4c3CCNC5=O)cc2)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl
InChIInChI=1S/C47H42ClF2N5O3/c1-2-36(37-17-14-33(49)24-40(37)48)44(31-13-18-41-32(22-31)27-53-55-41)29-11-15-35(16-12-29)58-21-5-3-4-6-43(56)52-26-28-7-9-30(10-8-28)46-38-19-20-51-47(57)39-23-34(50)25-42(54-46)45(38)39/h7-18,22-25,27,54H,2-6,19-21,26H2,1H3,(H,51,57)(H,52,56)(H,53,55)/b44-36+
InChIKeyNORKEAJZQSDDIE-XKKMXDRASA-N
XLogP10.55
TPSA111.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.33
LogP ≤ 510.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]-N-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]hexanamide?
The IUPAC name of 6-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]-N-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]hexanamide (CID 155308420) is 6-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]-N-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]hexanamide.
What is the SMILES notation for 6-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]-N-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]hexanamide?
The canonical SMILES for 6-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]-N-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]hexanamide is CC/C(=C(/c1ccc(OCCCCCC(=O)NCc2ccc(-c3[nH]c4cc(F)cc5c4c3CCNC5=O)cc2)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl.
What is the InChIKey of 6-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]-N-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]hexanamide?
The InChIKey is NORKEAJZQSDDIE-XKKMXDRASA-N. The full InChI is InChI=1S/C47H42ClF2N5O3/c1-2-36(37-17-14-33(49)24-40(37)48)44(31-13-18-41-32(22-31)27-53-55-41)29-11-15-35(16-12-29)58-21-5-3-4-6-43(56)52-26-28-7-9-30(10-8-28)46-38-19-20-51-47(57)39-23-34(50)25-42(54-46)45(38)39/h7-18,22-25,27,54H,2-6,19-21,26H2,1H3,(H,51,57)(H,52,56)(H,53,55)/b44-36+.
What are the key properties of 6-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]-N-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]hexanamide?
6-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]-N-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]hexanamide has a molecular weight of 798.33 g/mol, XLogP of 10.55, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]-N-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]hexanamide is sourced from PubChem (CID 155308420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).