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

C30H50FN3 — CID 143503274

IUPACethane;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
SMILESC=CC1=CN(CCCN2CCC(CC(/C=C\C(C)F)=C/C)CC2)C2=CCCC=C1C2.CC.CN
InChIInChI=1S/C27H39FN2.C2H6.CH5N/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;2*1-2/h4-5,9-12,21-22,24H,2,6-8,13-20H2,1,3H3;1-2H3;2H2,1H3/b12-11-,23-4+;;
InChIKeySEKREZMQPJREMO-DNPFYGSDSA-N
MW471.75 g/mol
LogP7.32
Rot. Bonds9

About 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

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 (PubChem CID 143503274) has the molecular formula C30H50FN3 and a molecular weight of 471.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;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
PubChem CID143503274
Molecular FormulaC30H50FN3
Molecular Weight471.75 g/mol
Exact Mass471.40
IUPAC Nameethane;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
SMILESC=CC1=CN(CCCN2CCC(CC(/C=C\C(C)F)=C/C)CC2)C2=CCCC=C1C2.CC.CN
InChIInChI=1S/C27H39FN2.C2H6.CH5N/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;2*1-2/h4-5,9-12,21-22,24H,2,6-8,13-20H2,1,3H3;1-2H3;2H2,1H3/b12-11-,23-4+;;
InChIKeySEKREZMQPJREMO-DNPFYGSDSA-N
XLogP7.32
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.75
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

N-[(5Z,6E)-3-[(E)-6-amino-6-fluoro-5-methylhex-5-en-3-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
CID 89085395
N-[(5Z,6E)-3-[(Z)-2-amino-1,1-difluorohept-2-en-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
CID 89085563
5-fluoro-3-(1-propan-2-ylpiperidin-4-yl)-5,6-dihydro-1H-indole
CID 123995432
[2-Ethyl-6-(2-fluoro-1,2-dihydropyridin-5-yl)-1-methyl-2,3,6,7-tetrahydroindol-3-yl]methanamine
CID 134581918
1-[5-[[(5E)-1-[2-[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]ethyl]-2-methyl-4-methylidene-5-prop-2-enylidenepyrrol-3-yl]methyl]cyclohepta-1,3,6-trien-1-yl]-N-methylmethanamine
CID 144880012
N-[1-[5-[(1E)-2-fluorobuta-1,3-dienyl]-1,2,6-trimethyl-3,4-dihydro-2H-pyridin-3-yl]ethenyl]-2-methylpentan-3-amine
CID 166894940
4-[4-[(E)-2-(2-fluorocyclohexa-1,3-dien-1-yl)ethenyl]piperidin-1-yl]-N-methylbut-1-en-2-amine
CID 142816354
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
6-Fluoro-6-methyl-3-(1-propylpiperidin-4-yl)-1,5-dihydroindole
CID 144855194
1-(2-fluoro-2-methylpropyl)-4-[(1Z)-4-methyl-1-(2-methylidene-1H-pyrrol-3-ylidene)pent-2-enyl]piperidine
CID 144859661
(2E,5Z,7Z)-N,6-dimethyl-7-[(1-methylpiperidin-4-yl)methyl]-5-prop-2-enyldeca-2,5,7,9-tetraen-2-amine
CID 132059173
(2E,4E,6E)-N,7-dimethyl-4-[(4Z,7Z)-3-methylidene-1-azacyclododeca-4,7-dien-1-yl]-8-(1-methylpiperidin-4-yl)nona-2,4,6,8-tetraen-2-amine
CID 138711146

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC1=CN(CCCN2CCC(CC(/C=C\C(C)F)=C/C)CC2)C2=CCCC=C1C2.CC.CN.
What is the InChIKey of 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?
The InChIKey is SEKREZMQPJREMO-DNPFYGSDSA-N. The full InChI is InChI=1S/C27H39FN2.C2H6.CH5N/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;2*1-2/h4-5,9-12,21-22,24H,2,6-8,13-20H2,1,3H3;1-2H3;2H2,1H3/b12-11-,23-4+;;.
What are the key properties of 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?
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 has a molecular weight of 471.75 g/mol, XLogP of 7.32, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143503274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).