2-[4-[[5-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]pentylamino]methyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

C49H52FN3O2 — CID 158072553

IUPAC2-[4-[[5-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]pentylamino]methyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESCC/C(=C(\c1ccccc1)c1ccc(OCCN(C)CCCCCNCc2ccc(-c3[nH]c4cc(F)cc5c4c3CCCC5=O)cc2)cc1)c1ccccc1
InChIInChI=1S/C49H52FN3O2/c1-3-42(36-14-7-4-8-15-36)47(37-16-9-5-10-17-37)38-24-26-41(27-25-38)55-31-30-53(2)29-12-6-11-28-51-34-35-20-22-39(23-21-35)49-43-18-13-19-46(54)44-32-40(50)33-45(52-49)48(43)44/h4-5,7-10,14-17,20-27,32-33,51-52H,3,6,11-13,18-19,28-31,34H2,1-2H3/b47-42-
InChIKeyPRLAAWIOMGMYDV-INIKMOEQSA-N
MW733.97 g/mol
LogP11.13
Rot. Bonds17

About 2-[4-[[5-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]pentylamino]methyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

2-[4-[[5-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]pentylamino]methyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (PubChem CID 158072553) has the molecular formula C49H52FN3O2 and a molecular weight of 733.97 g/mol. Its IUPAC name is 2-[4-[[5-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]pentylamino]methyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-[4-[[5-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]pentylamino]methyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
PubChem CID158072553
Molecular FormulaC49H52FN3O2
Molecular Weight733.97 g/mol
Exact Mass733.40
IUPAC Name2-[4-[[5-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]pentylamino]methyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESCC/C(=C(\c1ccccc1)c1ccc(OCCN(C)CCCCCNCc2ccc(-c3[nH]c4cc(F)cc5c4c3CCCC5=O)cc2)cc1)c1ccccc1
InChIInChI=1S/C49H52FN3O2/c1-3-42(36-14-7-4-8-15-36)47(37-16-9-5-10-17-37)38-24-26-41(27-25-38)55-31-30-53(2)29-12-6-11-28-51-34-35-20-22-39(23-21-35)49-43-18-13-19-46(54)44-32-40(50)33-45(52-49)48(43)44/h4-5,7-10,14-17,20-27,32-33,51-52H,3,6,11-13,18-19,28-31,34H2,1-2H3/b47-42-
InChIKeyPRLAAWIOMGMYDV-INIKMOEQSA-N
XLogP11.13
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.97
LogP ≤ 511.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[[5-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]pentylamino]methyl]phenyl]-6-fluoro-3-azatricyclo[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-[[5-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]pentylamino]methyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-[4-[[5-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]pentylamino]methyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (CID 158072553) is 2-[4-[[5-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]pentylamino]methyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 2-[4-[[5-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]pentylamino]methyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-[4-[[5-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]pentylamino]methyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)CCCCCNCc2ccc(-c3[nH]c4cc(F)cc5c4c3CCCC5=O)cc2)cc1)c1ccccc1.
What is the InChIKey of 2-[4-[[5-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]pentylamino]methyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The InChIKey is PRLAAWIOMGMYDV-INIKMOEQSA-N. The full InChI is InChI=1S/C49H52FN3O2/c1-3-42(36-14-7-4-8-15-36)47(37-16-9-5-10-17-37)38-24-26-41(27-25-38)55-31-30-53(2)29-12-6-11-28-51-34-35-20-22-39(23-21-35)49-43-18-13-19-46(54)44-32-40(50)33-45(52-49)48(43)44/h4-5,7-10,14-17,20-27,32-33,51-52H,3,6,11-13,18-19,28-31,34H2,1-2H3/b47-42-.
What are the key properties of 2-[4-[[5-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]pentylamino]methyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
2-[4-[[5-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]pentylamino]methyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one has a molecular weight of 733.97 g/mol, XLogP of 11.13, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]pentylamino]methyl]phenyl]-6-fluoro-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 158072553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).