1-(4-fluorophenyl)-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butan-1-one;hydrochloride

C30H29ClFNO — CID 22990894

IUPAC1-(4-fluorophenyl)-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butan-1-one;hydrochloride
SMILESCl.O=C(CCCN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1)c1ccc(F)cc1
InChIInChI=1S/C30H28FNO.ClH/c31-26-15-13-24(14-16-26)29(33)10-5-19-32-20-17-25(18-21-32)30-27-8-3-1-6-22(27)11-12-23-7-2-4-9-28(23)30;/h1-4,6-9,11-16H,5,10,17-21H2;1H
InChIKeyPPWKYFWAXFQBGQ-UHFFFAOYSA-N
MW474.02 g/mol
LogP7.29
Rot. Bonds5

About 1-(4-fluorophenyl)-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butan-1-one;hydrochloride

1-(4-fluorophenyl)-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butan-1-one;hydrochloride (PubChem CID 22990894) has the molecular formula C30H29ClFNO and a molecular weight of 474.02 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butan-1-one;hydrochloride
PubChem CID22990894
Molecular FormulaC30H29ClFNO
Molecular Weight474.02 g/mol
Exact Mass473.19
IUPAC Name1-(4-fluorophenyl)-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butan-1-one;hydrochloride
SMILESCl.O=C(CCCN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1)c1ccc(F)cc1
InChIInChI=1S/C30H28FNO.ClH/c31-26-15-13-24(14-16-26)29(33)10-5-19-32-20-17-25(18-21-32)30-27-8-3-1-6-22(27)11-12-23-7-2-4-9-28(23)30;/h1-4,6-9,11-16H,5,10,17-21H2;1H
InChIKeyPPWKYFWAXFQBGQ-UHFFFAOYSA-N
XLogP7.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.02
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-fluorophenyl)-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butan-1-one;hydrochloride with MolForge

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Related Compounds

1-(4-methoxyphenyl)-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butan-1-one;hydrochloride
CID 139802281
1-phenyl-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propan-1-one;hydrochloride
CID 22990895
6-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]hexanoic acid;hydrochloride
CID 67914039
1-[3-[5-fluoro-2-[4-fluoro-2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]phenyl]sulfinylphenyl]propyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine
CID 67754874
1-hexyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine
CID 22990729
1-(3,4-dimethoxyphenyl)-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12-hexaenylidene)piperidin-1-yl]butan-1-one
CID 19749712
1-(4-tert-butylphenyl)-5-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]pentan-1-one
CID 14677737
4-[4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butyl]aniline;dihydrochloride
CID 70024348
1-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)butan-1-one;hydrochloride
CID 29733
1-(4-fluorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butan-1-one;hydrochloride
CID 13277351
3-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride
CID 45261133
4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-phenylbutan-1-one;hydrochloride
CID 45262702

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butan-1-one;hydrochloride?
The IUPAC name of 1-(4-fluorophenyl)-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butan-1-one;hydrochloride (CID 22990894) is 1-(4-fluorophenyl)-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butan-1-one;hydrochloride.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butan-1-one;hydrochloride?
The canonical SMILES for 1-(4-fluorophenyl)-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butan-1-one;hydrochloride is Cl.O=C(CCCN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butan-1-one;hydrochloride?
The InChIKey is PPWKYFWAXFQBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FNO.ClH/c31-26-15-13-24(14-16-26)29(33)10-5-19-32-20-17-25(18-21-32)30-27-8-3-1-6-22(27)11-12-23-7-2-4-9-28(23)30;/h1-4,6-9,11-16H,5,10,17-21H2;1H.
What are the key properties of 1-(4-fluorophenyl)-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butan-1-one;hydrochloride?
1-(4-fluorophenyl)-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butan-1-one;hydrochloride has a molecular weight of 474.02 g/mol, XLogP of 7.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 22990894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).