4-[(1E)-2-fluorobuta-1,3-dienyl]-8-(piperidin-4-ylmethyl)-2,8-diazaspiro[4.5]dec-3-ene

C18H28FN3 — CID 88900746

IUPAC4-[(1E)-2-fluorobuta-1,3-dienyl]-8-(piperidin-4-ylmethyl)-2,8-diazaspiro[4.5]dec-3-ene
SMILESC=C/C(F)=C\C1=CNCC12CCN(CC1CCNCC1)CC2
InChIInChI=1S/C18H28FN3/c1-2-17(19)11-16-12-21-14-18(16)5-9-22(10-6-18)13-15-3-7-20-8-4-15/h2,11-12,15,20-21H,1,3-10,13-14H2/b17-11+
InChIKeyXEVAKTDJJMGOCC-GZTJUZNOSA-N
MW305.44 g/mol
LogP2.59
Rot. Bonds4

About 4-[(1E)-2-fluorobuta-1,3-dienyl]-8-(piperidin-4-ylmethyl)-2,8-diazaspiro[4.5]dec-3-ene

4-[(1E)-2-fluorobuta-1,3-dienyl]-8-(piperidin-4-ylmethyl)-2,8-diazaspiro[4.5]dec-3-ene (PubChem CID 88900746) has the molecular formula C18H28FN3 and a molecular weight of 305.44 g/mol. Its IUPAC name is 4-[(1E)-2-fluorobuta-1,3-dienyl]-8-(piperidin-4-ylmethyl)-2,8-diazaspiro[4.5]dec-3-ene.

Molecular Properties

Compound Name4-[(1E)-2-fluorobuta-1,3-dienyl]-8-(piperidin-4-ylmethyl)-2,8-diazaspiro[4.5]dec-3-ene
PubChem CID88900746
Molecular FormulaC18H28FN3
Molecular Weight305.44 g/mol
Exact Mass305.23
IUPAC Name4-[(1E)-2-fluorobuta-1,3-dienyl]-8-(piperidin-4-ylmethyl)-2,8-diazaspiro[4.5]dec-3-ene
SMILESC=C/C(F)=C\C1=CNCC12CCN(CC1CCNCC1)CC2
InChIInChI=1S/C18H28FN3/c1-2-17(19)11-16-12-21-14-18(16)5-9-22(10-6-18)13-15-3-7-20-8-4-15/h2,11-12,15,20-21H,1,3-10,13-14H2/b17-11+
InChIKeyXEVAKTDJJMGOCC-GZTJUZNOSA-N
XLogP2.59
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Fluoro-1'-piperidin-4-ylspiro[1,2,6,7-tetrahydroindole-3,4'-piperidine]
CID 68215885
1'-(Piperidin-4-ylmethyl)spiro[1,2,4,5-tetrahydroindene-3,4'-piperidine]
CID 68234266
Ethane;3-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]-3,9-diazaspiro[5.5]undecane
CID 143590775
2-methyl-3,4-bis[(Z)-prop-1-enyl]-8-azaspiro[4.5]deca-1,3-diene;N-methylethenamine
CID 143604168
3-[(4Z)-6-methyl-3-propan-2-ylidenehepta-4,6-dienyl]-3,9-diazaspiro[5.5]undecane
CID 144877176
4-[(3E)-5,6-dimethylhepta-1,3,5-trien-3-yl]piperidine;(1Z)-N,N-dimethyl-1-(6-methylidene-3-prop-1-en-2-ylcyclohexa-2,4-dien-1-ylidene)methanamine
CID 153383091
3-[(6-Methylcyclohexa-1,3-dien-1-yl)methyl]-3,9-diazaspiro[5.5]undecane
CID 143590776

Frequently Asked Questions

What is the IUPAC name of 4-[(1E)-2-fluorobuta-1,3-dienyl]-8-(piperidin-4-ylmethyl)-2,8-diazaspiro[4.5]dec-3-ene?
The IUPAC name of 4-[(1E)-2-fluorobuta-1,3-dienyl]-8-(piperidin-4-ylmethyl)-2,8-diazaspiro[4.5]dec-3-ene (CID 88900746) is 4-[(1E)-2-fluorobuta-1,3-dienyl]-8-(piperidin-4-ylmethyl)-2,8-diazaspiro[4.5]dec-3-ene.
What is the SMILES notation for 4-[(1E)-2-fluorobuta-1,3-dienyl]-8-(piperidin-4-ylmethyl)-2,8-diazaspiro[4.5]dec-3-ene?
The canonical SMILES for 4-[(1E)-2-fluorobuta-1,3-dienyl]-8-(piperidin-4-ylmethyl)-2,8-diazaspiro[4.5]dec-3-ene is C=C/C(F)=C\C1=CNCC12CCN(CC1CCNCC1)CC2.
What is the InChIKey of 4-[(1E)-2-fluorobuta-1,3-dienyl]-8-(piperidin-4-ylmethyl)-2,8-diazaspiro[4.5]dec-3-ene?
The InChIKey is XEVAKTDJJMGOCC-GZTJUZNOSA-N. The full InChI is InChI=1S/C18H28FN3/c1-2-17(19)11-16-12-21-14-18(16)5-9-22(10-6-18)13-15-3-7-20-8-4-15/h2,11-12,15,20-21H,1,3-10,13-14H2/b17-11+.
What are the key properties of 4-[(1E)-2-fluorobuta-1,3-dienyl]-8-(piperidin-4-ylmethyl)-2,8-diazaspiro[4.5]dec-3-ene?
4-[(1E)-2-fluorobuta-1,3-dienyl]-8-(piperidin-4-ylmethyl)-2,8-diazaspiro[4.5]dec-3-ene has a molecular weight of 305.44 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E)-2-fluorobuta-1,3-dienyl]-8-(piperidin-4-ylmethyl)-2,8-diazaspiro[4.5]dec-3-ene is sourced from PubChem (CID 88900746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).