4-cyclohexa-1,5-dien-1-yl-1-(4-fluoropyrrolidin-3-yl)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dihydropyrrole

C21H27FN2 — CID 143005240

IUPAC4-cyclohexa-1,5-dien-1-yl-1-(4-fluoropyrrolidin-3-yl)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dihydropyrrole
SMILESC=C/C=C\C(=C/C)C1C=C(C2=CCCC=C2)CN1C1CNCC1F
InChIInChI=1S/C21H27FN2/c1-3-5-9-16(4-2)20-12-18(17-10-7-6-8-11-17)15-24(20)21-14-23-13-19(21)22/h3-5,7,9-12,19-21,23H,1,6,8,13-15H2,2H3/b9-5-,16-4+
InChIKeyTZIRRTOSCXAFHS-NLKMMNARSA-N
MW326.46 g/mol
LogP3.87
Rot. Bonds5

About 4-cyclohexa-1,5-dien-1-yl-1-(4-fluoropyrrolidin-3-yl)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dihydropyrrole

4-cyclohexa-1,5-dien-1-yl-1-(4-fluoropyrrolidin-3-yl)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dihydropyrrole (PubChem CID 143005240) has the molecular formula C21H27FN2 and a molecular weight of 326.46 g/mol. Its IUPAC name is 4-cyclohexa-1,5-dien-1-yl-1-(4-fluoropyrrolidin-3-yl)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dihydropyrrole.

Molecular Properties

Compound Name4-cyclohexa-1,5-dien-1-yl-1-(4-fluoropyrrolidin-3-yl)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dihydropyrrole
PubChem CID143005240
Molecular FormulaC21H27FN2
Molecular Weight326.46 g/mol
Exact Mass326.22
IUPAC Name4-cyclohexa-1,5-dien-1-yl-1-(4-fluoropyrrolidin-3-yl)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dihydropyrrole
SMILESC=C/C=C\C(=C/C)C1C=C(C2=CCCC=C2)CN1C1CNCC1F
InChIInChI=1S/C21H27FN2/c1-3-5-9-16(4-2)20-12-18(17-10-7-6-8-11-17)15-24(20)21-14-23-13-19(21)22/h3-5,7,9-12,19-21,23H,1,6,8,13-15H2,2H3/b9-5-,16-4+
InChIKeyTZIRRTOSCXAFHS-NLKMMNARSA-N
XLogP3.87
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 53.87
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

6-[(3-Fluoropyrrolidin-1-yl)methyl]-2-methyl-1,2-dihydropyridine
CID 90305531
N-[4-(1-aminoethyl)-6-(fluoromethyl)cyclohexa-2,4-dien-1-yl]-N',N'-diethylethane-1,2-diamine
CID 129289920
(2S,4Z,6Z)-1-(3,3-difluoropyrrolidin-1-yl)-N-methyl-3-methylideneocta-4,6-dien-2-amine
CID 132122123
(4Z)-5-[(5S)-3,4-dimethyl-1,4-diazabicyclo[3.2.1]oct-2-en-2-yl]-3-methylidene-N-(1,1,1-trifluoropentan-2-yl)penta-1,4-dien-2-amine
CID 155002007
(4Z)-5-(3,4-dimethyl-1,4-diazabicyclo[3.2.1]oct-2-en-2-yl)-3-methylidene-N-(2,2,2-trifluoroethyl)penta-1,4-dien-2-amine
CID 155002075
1-[(2Z,3Z)-2-(1-fluoroethylidene)-3-propylidenecyclopentyl]-N-methylpyrrolidin-3-amine
CID 156867955
(2E,3E)-2-ethylidene-3-(1-fluoroethylidene)-1-pyrrolidin-3-ylpyrrole
CID 168939747
Hexahydropyrrolo[3,4-b]indole
CID 129860054
1-[2-(4-Fluorocyclohexa-1,5-dien-1-yl)ethyl]pyrrolidin-3-amine
CID 142337278
(Z)-3-fluoro-2-methyl-N'-(2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-ylmethyl)but-2-ene-1,4-diamine
CID 142416695
(3S)-1-[(5-fluorocyclohepta-1,3,5-trien-1-yl)methyl]-3-methylpiperazine
CID 143422381
N-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-1-(4-fluorocyclohepta-1,3,5-trien-1-yl)-N',N'-dimethylethane-1,2-diamine
CID 144147416

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-1,5-dien-1-yl-1-(4-fluoropyrrolidin-3-yl)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dihydropyrrole?
The IUPAC name of 4-cyclohexa-1,5-dien-1-yl-1-(4-fluoropyrrolidin-3-yl)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dihydropyrrole (CID 143005240) is 4-cyclohexa-1,5-dien-1-yl-1-(4-fluoropyrrolidin-3-yl)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dihydropyrrole.
What is the SMILES notation for 4-cyclohexa-1,5-dien-1-yl-1-(4-fluoropyrrolidin-3-yl)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dihydropyrrole?
The canonical SMILES for 4-cyclohexa-1,5-dien-1-yl-1-(4-fluoropyrrolidin-3-yl)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dihydropyrrole is C=C/C=C\C(=C/C)C1C=C(C2=CCCC=C2)CN1C1CNCC1F.
What is the InChIKey of 4-cyclohexa-1,5-dien-1-yl-1-(4-fluoropyrrolidin-3-yl)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dihydropyrrole?
The InChIKey is TZIRRTOSCXAFHS-NLKMMNARSA-N. The full InChI is InChI=1S/C21H27FN2/c1-3-5-9-16(4-2)20-12-18(17-10-7-6-8-11-17)15-24(20)21-14-23-13-19(21)22/h3-5,7,9-12,19-21,23H,1,6,8,13-15H2,2H3/b9-5-,16-4+.
What are the key properties of 4-cyclohexa-1,5-dien-1-yl-1-(4-fluoropyrrolidin-3-yl)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dihydropyrrole?
4-cyclohexa-1,5-dien-1-yl-1-(4-fluoropyrrolidin-3-yl)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dihydropyrrole has a molecular weight of 326.46 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-1,5-dien-1-yl-1-(4-fluoropyrrolidin-3-yl)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dihydropyrrole is sourced from PubChem (CID 143005240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).