(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]

C28H42F2N2 — CID 142044682

IUPAC(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]
SMILESC/C(F)=C\C=C(/C)CN1CCC2(CCCC3=CCCC=C3N2)CC1.C=C(F)/C=C\CCC
InChIInChI=1S/C21H31FN2.C7H11F/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;1-3-4-5-6-7(2)8/h6,8-10,23H,3-5,7,11-16H2,1-2H3;5-6H,2-4H2,1H3/b17-9+,18-10+;6-5-
InChIKeyORMRNYDKYIICFG-UGQMYAEISA-N
MW444.65 g/mol
LogP7.84
Rot. Bonds6

About (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]

(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] (PubChem CID 142044682) has the molecular formula C28H42F2N2 and a molecular weight of 444.65 g/mol. Its IUPAC name is (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].

Molecular Properties

Compound Name(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]
PubChem CID142044682
Molecular FormulaC28H42F2N2
Molecular Weight444.65 g/mol
Exact Mass444.33
IUPAC Name(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]
SMILESC/C(F)=C\C=C(/C)CN1CCC2(CCCC3=CCCC=C3N2)CC1.C=C(F)/C=C\CCC
InChIInChI=1S/C21H31FN2.C7H11F/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;1-3-4-5-6-7(2)8/h6,8-10,23H,3-5,7,11-16H2,1-2H3;5-6H,2-4H2,1H3/b17-9+,18-10+;6-5-
InChIKeyORMRNYDKYIICFG-UGQMYAEISA-N
XLogP7.84
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.65
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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] with MolForge

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Launch Full Analysis

Related Compounds

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
(2Z,4E)-4-(1,1-difluoroethyl)-1-(3-ethenylcyclohexa-1,2-dien-1-yl)-7-[(3E)-3-hexylidenepiperidin-1-yl]-N-prop-1-en-2-ylhepta-2,4-dien-3-amine
CID 174324510
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
5-[(2E,4Z)-4,5-dimethylhepta-2,4,6-trien-2-yl]-2-methylidene-1-(2-methylprop-1-enyl)pyridine;N,2,2,6,6-pentamethyl-N-prop-1-en-2-ylpiperidin-4-amine
CID 153383053

Frequently Asked Questions

What is the IUPAC name of (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]?
The IUPAC name of (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) is (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].
What is the SMILES notation for (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]?
The canonical SMILES for (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] is C/C(F)=C\C=C(/C)CN1CCC2(CCCC3=CCCC=C3N2)CC1.C=C(F)/C=C\CCC.
What is the InChIKey of (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]?
The InChIKey is ORMRNYDKYIICFG-UGQMYAEISA-N. The full InChI is InChI=1S/C21H31FN2.C7H11F/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;1-3-4-5-6-7(2)8/h6,8-10,23H,3-5,7,11-16H2,1-2H3;5-6H,2-4H2,1H3/b17-9+,18-10+;6-5-.
What are the key properties of (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]?
(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] has a molecular weight of 444.65 g/mol, XLogP of 7.84, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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] is sourced from PubChem (CID 142044682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).