9-ethenyl-7-[3-[4-[(Z,2Z)-2-ethylidene-5-fluorohex-3-enyl]piperidin-1-yl]propyl]-7-azabicyclo[4.3.1]deca-1,5,8-triene

C27H39FN2 — CID 143503275

IUPAC9-ethenyl-7-[3-[4-[(Z,2Z)-2-ethylidene-5-fluorohex-3-enyl]piperidin-1-yl]propyl]-7-azabicyclo[4.3.1]deca-1,5,8-triene
SMILESC=CC1=CN(CCCN2CCC(CC(/C=C\C(C)F)=C/C)CC2)C2=CCCC=C1C2
InChIInChI=1S/C27H39FN2/c1-4-23(12-11-22(3)28)19-24-13-17-29(18-14-24)15-8-16-30-21-25(5-2)26-9-6-7-10-27(30)20-26/h4-5,9-12,21-22,24H,2,6-8,13-20H2,1,3H3/b12-11-,23-4+
InChIKeyHTQHEIFSHPKJQM-CWMDQGCPSA-N
MW410.62 g/mol
LogP6.72
Rot. Bonds9

About 9-ethenyl-7-[3-[4-[(Z,2Z)-2-ethylidene-5-fluorohex-3-enyl]piperidin-1-yl]propyl]-7-azabicyclo[4.3.1]deca-1,5,8-triene

9-ethenyl-7-[3-[4-[(Z,2Z)-2-ethylidene-5-fluorohex-3-enyl]piperidin-1-yl]propyl]-7-azabicyclo[4.3.1]deca-1,5,8-triene (PubChem CID 143503275) has the molecular formula C27H39FN2 and a molecular weight of 410.62 g/mol. Its IUPAC name is 9-ethenyl-7-[3-[4-[(Z,2Z)-2-ethylidene-5-fluorohex-3-enyl]piperidin-1-yl]propyl]-7-azabicyclo[4.3.1]deca-1,5,8-triene.

Molecular Properties

Compound Name9-ethenyl-7-[3-[4-[(Z,2Z)-2-ethylidene-5-fluorohex-3-enyl]piperidin-1-yl]propyl]-7-azabicyclo[4.3.1]deca-1,5,8-triene
PubChem CID143503275
Molecular FormulaC27H39FN2
Molecular Weight410.62 g/mol
Exact Mass410.31
IUPAC Name9-ethenyl-7-[3-[4-[(Z,2Z)-2-ethylidene-5-fluorohex-3-enyl]piperidin-1-yl]propyl]-7-azabicyclo[4.3.1]deca-1,5,8-triene
SMILESC=CC1=CN(CCCN2CCC(CC(/C=C\C(C)F)=C/C)CC2)C2=CCCC=C1C2
InChIInChI=1S/C27H39FN2/c1-4-23(12-11-22(3)28)19-24-13-17-29(18-14-24)15-8-16-30-21-25(5-2)26-9-6-7-10-27(30)20-26/h4-5,9-12,21-22,24H,2,6-8,13-20H2,1,3H3/b12-11-,23-4+
InChIKeyHTQHEIFSHPKJQM-CWMDQGCPSA-N
XLogP6.72
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.62
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9-ethenyl-7-[3-[4-[(Z,2Z)-2-ethylidene-5-fluorohex-3-enyl]piperidin-1-yl]propyl]-7-azabicyclo[4.3.1]deca-1,5,8-triene with MolForge

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Related Compounds

(3Z,6Z)-N-ethyl-4-fluoro-6-methyl-N-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]-3-[(6-methylcyclohexa-2,4-dien-1-yl)methyl]-5-methylideneocta-1,3,6-trien-2-amine
CID 132123933
1-(2-fluoropropan-2-yl)-3-[[(3S)-3-methylpiperidin-1-yl]methyl]-6,7,8,9-tetrahydropyrido[1,2-a]azepine
CID 174271096
4-[(4E,5Z,7E)-4-ethylidene-8-fluoronona-5,7-dien-3-yl]-1-[[3-fluoro-1-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]azetidin-3-yl]methyl]piperidine
CID 142371693
6-Fluoro-6-methyl-3-(1-propylpiperidin-4-yl)-1,5-dihydroindole
CID 144855194
4-ethenyl-4-fluoro-1-[[1-[(2E,4Z)-5-methyl-3-(2-methylpropyl)hepta-2,4,6-trien-2-yl]piperidin-4-yl]methyl]piperidine
CID 156796983
N-(3,4-dimethylhept-4-enyl)-N-methyl-1-azabicyclo[3.3.1]non-2-en-3-amine
CID 123422531
4-(2,4-Diethylcyclohexa-1,5-dien-1-yl)-1-pent-1-en-2-ylpiperidine
CID 129268824
1-[(4R,6Z,8Z)-6-ethenyl-4-ethyldeca-1,6,8-trien-2-yl]-4-methylpiperidine
CID 141822140
4-butyl-1-[3-[(3Z)-4-(3-methylbut-1-en-2-yl)-3-[(2Z)-penta-2,4-dienylidene]-2H-pyrrol-1-yl]propyl]piperidine;ethane;fluoroethane
CID 143502669
ethane;9-ethenyl-7-[3-[4-[(Z,2Z)-2-ethylidene-5-fluorohex-3-enyl]piperidin-1-yl]propyl]-7-azabicyclo[4.3.1]deca-1,5,8-triene;methanamine
CID 143503274
3,6-dimethyl-2-methylidene-1-[1-(1-propylazepan-4-yl)piperidin-4-yl]-6,7-dihydro-3H-indole
CID 144330671
N-(6-buta-1,3-dien-2-ylcyclohexa-1,3-dien-1-yl)-N,1-dimethylpiperidin-4-amine
CID 166857934

Frequently Asked Questions

What is the IUPAC name of 9-ethenyl-7-[3-[4-[(Z,2Z)-2-ethylidene-5-fluorohex-3-enyl]piperidin-1-yl]propyl]-7-azabicyclo[4.3.1]deca-1,5,8-triene?
The IUPAC name of 9-ethenyl-7-[3-[4-[(Z,2Z)-2-ethylidene-5-fluorohex-3-enyl]piperidin-1-yl]propyl]-7-azabicyclo[4.3.1]deca-1,5,8-triene (CID 143503275) is 9-ethenyl-7-[3-[4-[(Z,2Z)-2-ethylidene-5-fluorohex-3-enyl]piperidin-1-yl]propyl]-7-azabicyclo[4.3.1]deca-1,5,8-triene.
What is the SMILES notation for 9-ethenyl-7-[3-[4-[(Z,2Z)-2-ethylidene-5-fluorohex-3-enyl]piperidin-1-yl]propyl]-7-azabicyclo[4.3.1]deca-1,5,8-triene?
The canonical SMILES for 9-ethenyl-7-[3-[4-[(Z,2Z)-2-ethylidene-5-fluorohex-3-enyl]piperidin-1-yl]propyl]-7-azabicyclo[4.3.1]deca-1,5,8-triene is C=CC1=CN(CCCN2CCC(CC(/C=C\C(C)F)=C/C)CC2)C2=CCCC=C1C2.
What is the InChIKey of 9-ethenyl-7-[3-[4-[(Z,2Z)-2-ethylidene-5-fluorohex-3-enyl]piperidin-1-yl]propyl]-7-azabicyclo[4.3.1]deca-1,5,8-triene?
The InChIKey is HTQHEIFSHPKJQM-CWMDQGCPSA-N. The full InChI is InChI=1S/C27H39FN2/c1-4-23(12-11-22(3)28)19-24-13-17-29(18-14-24)15-8-16-30-21-25(5-2)26-9-6-7-10-27(30)20-26/h4-5,9-12,21-22,24H,2,6-8,13-20H2,1,3H3/b12-11-,23-4+.
What are the key properties of 9-ethenyl-7-[3-[4-[(Z,2Z)-2-ethylidene-5-fluorohex-3-enyl]piperidin-1-yl]propyl]-7-azabicyclo[4.3.1]deca-1,5,8-triene?
9-ethenyl-7-[3-[4-[(Z,2Z)-2-ethylidene-5-fluorohex-3-enyl]piperidin-1-yl]propyl]-7-azabicyclo[4.3.1]deca-1,5,8-triene has a molecular weight of 410.62 g/mol, XLogP of 6.72, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethenyl-7-[3-[4-[(Z,2Z)-2-ethylidene-5-fluorohex-3-enyl]piperidin-1-yl]propyl]-7-azabicyclo[4.3.1]deca-1,5,8-triene is sourced from PubChem (CID 143503275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).