1'-[(2E,4E)-5-fluoro-2-methylhexa-2,4-dienyl]spiro[1,3,4,5,7,8-hexahydro-1-benzazepine-2,4'-piperidine]

C21H31FN2 — CID 142044683

IUPAC1'-[(2E,4E)-5-fluoro-2-methylhexa-2,4-dienyl]spiro[1,3,4,5,7,8-hexahydro-1-benzazepine-2,4'-piperidine]
SMILESC/C(F)=C\C=C(/C)CN1CCC2(CCCC3=CCCC=C3N2)CC1
InChIInChI=1S/C21H31FN2/c1-17(9-10-18(2)22)16-24-14-12-21(13-15-24)11-5-7-19-6-3-4-8-20(19)23-21/h6,8-10,23H,3-5,7,11-16H2,1-2H3/b17-9+,18-10+
InChIKeyJYSWXMKIEVCJBU-BEQMOXJMSA-N
MW330.49 g/mol
LogP5.02
Rot. Bonds3

About 1'-[(2E,4E)-5-fluoro-2-methylhexa-2,4-dienyl]spiro[1,3,4,5,7,8-hexahydro-1-benzazepine-2,4'-piperidine]

1'-[(2E,4E)-5-fluoro-2-methylhexa-2,4-dienyl]spiro[1,3,4,5,7,8-hexahydro-1-benzazepine-2,4'-piperidine] (PubChem CID 142044683) has the molecular formula C21H31FN2 and a molecular weight of 330.49 g/mol. Its IUPAC name is 1'-[(2E,4E)-5-fluoro-2-methylhexa-2,4-dienyl]spiro[1,3,4,5,7,8-hexahydro-1-benzazepine-2,4'-piperidine].

Molecular Properties

Compound Name1'-[(2E,4E)-5-fluoro-2-methylhexa-2,4-dienyl]spiro[1,3,4,5,7,8-hexahydro-1-benzazepine-2,4'-piperidine]
PubChem CID142044683
Molecular FormulaC21H31FN2
Molecular Weight330.49 g/mol
Exact Mass330.25
IUPAC Name1'-[(2E,4E)-5-fluoro-2-methylhexa-2,4-dienyl]spiro[1,3,4,5,7,8-hexahydro-1-benzazepine-2,4'-piperidine]
SMILESC/C(F)=C\C=C(/C)CN1CCC2(CCCC3=CCCC=C3N2)CC1
InChIInChI=1S/C21H31FN2/c1-17(9-10-18(2)22)16-24-14-12-21(13-15-24)11-5-7-19-6-3-4-8-20(19)23-21/h6,8-10,23H,3-5,7,11-16H2,1-2H3/b17-9+,18-10+
InChIKeyJYSWXMKIEVCJBU-BEQMOXJMSA-N
XLogP5.02
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.49
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-[(3E)-3-(2-fluoropropan-2-yl)penta-1,3-dien-2-yl]-2-methylidene-1,8-diazaspiro[4.5]decane
CID 156099514
2,6-difluoro-1-methyl-5-(2-methylpiperidin-2-yl)-2H-pyridin-4-amine
CID 163635316
1-[1-[(Z)-5-amino-2-butan-2-yl-5-methylhex-1-enyl]-5-[(1E)-buta-1,3-dienyl]-2-methyl-2H-pyridin-4-yl]-4-fluoropiperidin-4-amine
CID 167065991
(3Z)-2-fluorohepta-1,3-diene;1'-[(2E,4E)-5-fluoro-2-methylhexa-2,4-dienyl]spiro[1,3,4,5,7,8-hexahydro-1-benzazepine-2,4'-piperidine]
CID 142044682

Frequently Asked Questions

What is the IUPAC name of 1'-[(2E,4E)-5-fluoro-2-methylhexa-2,4-dienyl]spiro[1,3,4,5,7,8-hexahydro-1-benzazepine-2,4'-piperidine]?
The IUPAC name of 1'-[(2E,4E)-5-fluoro-2-methylhexa-2,4-dienyl]spiro[1,3,4,5,7,8-hexahydro-1-benzazepine-2,4'-piperidine] (CID 142044683) is 1'-[(2E,4E)-5-fluoro-2-methylhexa-2,4-dienyl]spiro[1,3,4,5,7,8-hexahydro-1-benzazepine-2,4'-piperidine].
What is the SMILES notation for 1'-[(2E,4E)-5-fluoro-2-methylhexa-2,4-dienyl]spiro[1,3,4,5,7,8-hexahydro-1-benzazepine-2,4'-piperidine]?
The canonical SMILES for 1'-[(2E,4E)-5-fluoro-2-methylhexa-2,4-dienyl]spiro[1,3,4,5,7,8-hexahydro-1-benzazepine-2,4'-piperidine] is C/C(F)=C\C=C(/C)CN1CCC2(CCCC3=CCCC=C3N2)CC1.
What is the InChIKey of 1'-[(2E,4E)-5-fluoro-2-methylhexa-2,4-dienyl]spiro[1,3,4,5,7,8-hexahydro-1-benzazepine-2,4'-piperidine]?
The InChIKey is JYSWXMKIEVCJBU-BEQMOXJMSA-N. The full InChI is InChI=1S/C21H31FN2/c1-17(9-10-18(2)22)16-24-14-12-21(13-15-24)11-5-7-19-6-3-4-8-20(19)23-21/h6,8-10,23H,3-5,7,11-16H2,1-2H3/b17-9+,18-10+.
What are the key properties of 1'-[(2E,4E)-5-fluoro-2-methylhexa-2,4-dienyl]spiro[1,3,4,5,7,8-hexahydro-1-benzazepine-2,4'-piperidine]?
1'-[(2E,4E)-5-fluoro-2-methylhexa-2,4-dienyl]spiro[1,3,4,5,7,8-hexahydro-1-benzazepine-2,4'-piperidine] has a molecular weight of 330.49 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(2E,4E)-5-fluoro-2-methylhexa-2,4-dienyl]spiro[1,3,4,5,7,8-hexahydro-1-benzazepine-2,4'-piperidine] is sourced from PubChem (CID 142044683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).