1-[3-[(2E)-2-[(Z)-but-2-enylidene]-4-fluoro-3-methylidenepyrrol-1-yl]propyl]-4-(1-cyclohepta-2,4,6-trien-1-ylethyl)piperazine

C25H34FN3 — CID 143503424

IUPAC1-[3-[(2E)-2-[(Z)-but-2-enylidene]-4-fluoro-3-methylidenepyrrol-1-yl]propyl]-4-(1-cyclohepta-2,4,6-trien-1-ylethyl)piperazine
SMILESC=c1c(F)cn(CCCN2CCN(C(C)C3C=CC=CC=C3)CC2)/c1=C/C=C\C
InChIInChI=1S/C25H34FN3/c1-4-5-13-25-21(2)24(26)20-29(25)15-10-14-27-16-18-28(19-17-27)22(3)23-11-8-6-7-9-12-23/h4-9,11-13,20,22-23H,2,10,14-19H2,1,3H3/b5-4-,25-13+
InChIKeyGPYKOSUCMZVVCH-DPYLQMOLSA-N
MW395.57 g/mol
LogP3.09
Rot. Bonds7

About 1-[3-[(2E)-2-[(Z)-but-2-enylidene]-4-fluoro-3-methylidenepyrrol-1-yl]propyl]-4-(1-cyclohepta-2,4,6-trien-1-ylethyl)piperazine

1-[3-[(2E)-2-[(Z)-but-2-enylidene]-4-fluoro-3-methylidenepyrrol-1-yl]propyl]-4-(1-cyclohepta-2,4,6-trien-1-ylethyl)piperazine (PubChem CID 143503424) has the molecular formula C25H34FN3 and a molecular weight of 395.57 g/mol. Its IUPAC name is 1-[3-[(2E)-2-[(Z)-but-2-enylidene]-4-fluoro-3-methylidenepyrrol-1-yl]propyl]-4-(1-cyclohepta-2,4,6-trien-1-ylethyl)piperazine.

Molecular Properties

Compound Name1-[3-[(2E)-2-[(Z)-but-2-enylidene]-4-fluoro-3-methylidenepyrrol-1-yl]propyl]-4-(1-cyclohepta-2,4,6-trien-1-ylethyl)piperazine
PubChem CID143503424
Molecular FormulaC25H34FN3
Molecular Weight395.57 g/mol
Exact Mass395.27
IUPAC Name1-[3-[(2E)-2-[(Z)-but-2-enylidene]-4-fluoro-3-methylidenepyrrol-1-yl]propyl]-4-(1-cyclohepta-2,4,6-trien-1-ylethyl)piperazine
SMILESC=c1c(F)cn(CCCN2CCN(C(C)C3C=CC=CC=C3)CC2)/c1=C/C=C\C
InChIInChI=1S/C25H34FN3/c1-4-5-13-25-21(2)24(26)20-29(25)15-10-14-27-16-18-28(19-17-27)22(3)23-11-8-6-7-9-12-23/h4-9,11-13,20,22-23H,2,10,14-19H2,1,3H3/b5-4-,25-13+
InChIKeyGPYKOSUCMZVVCH-DPYLQMOLSA-N
XLogP3.09
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[3-[(2E)-2-[(Z)-but-2-enylidene]-4-fluoro-3-methylidenepyrrol-1-yl]propyl]-4-(1-cyclohepta-2,4,6-trien-1-ylethyl)piperazine with MolForge

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Related Compounds

1-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]piperazine
CID 130350914
1-[(3Z)-3-(2,3-dihydropyrrol-1-yl)-4-methylhexa-1,3-dien-2-yl]-4-(2,2,2-trifluoroethyl)piperazine
CID 134340833
1-[(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)methyl]-N,N-dimethyl-4-[(2E,4Z,6E)-6-(4-methylpiperazin-1-yl)octa-2,4,6-trien-3-yl]pyrrolidin-3-amine
CID 166885654
N,N-dimethyl-14-propan-2-yl-7,11-diazatricyclo[9.4.0.02,7]pentadeca-3,5,12,14-tetraen-4-amine
CID 132251899
1-(3-methylbutan-2-yl)-4-methylidene-2-(1-methyl-3-propan-2-ylidene-2H-pyrrol-5-yl)-5-prop-1-en-2-ylpyridine
CID 134460369
1-Butan-2-yl-4-(5-methylcyclohepta-1,6-dien-1-yl)piperazine
CID 141800890
2,4-Dimethyl-1-(4-methylcyclohepta-1,3,6-trien-1-yl)piperazine;ethane;prop-1-ene
CID 142106531
1-N,1-N,3-N-trimethyl-3-N-[2-[methyl-[(3Z)-6-methyl-5-methylidenehepta-1,3-dien-2-yl]amino]ethyl]butane-1,3-diamine
CID 144301262
ethane;2-[(Z,3E)-3-ethylidene-1,1-difluorohex-4-en-2-yl]-8-methylidene-3,4-dihydro-1H-pyrido[1,2-a]pyrazine;methane
CID 145320344
1-propan-2-yl-4-[1-[(3Z)-4-propan-2-ylhexa-1,3,5-trien-2-yl]azetidin-3-yl]piperazine
CID 172273999
1-[(3E)-4,5-dimethyl-3-[(Z)-prop-1-enyl]hepta-1,3-dien-2-yl]-4-ethylpiperazine;ethane
CID 172616619
1-Methyl-4-(5-methylcyclohepta-1,4,6-trien-1-yl)-2-propan-2-ylpiperazine
CID 142075303

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2E)-2-[(Z)-but-2-enylidene]-4-fluoro-3-methylidenepyrrol-1-yl]propyl]-4-(1-cyclohepta-2,4,6-trien-1-ylethyl)piperazine?
The IUPAC name of 1-[3-[(2E)-2-[(Z)-but-2-enylidene]-4-fluoro-3-methylidenepyrrol-1-yl]propyl]-4-(1-cyclohepta-2,4,6-trien-1-ylethyl)piperazine (CID 143503424) is 1-[3-[(2E)-2-[(Z)-but-2-enylidene]-4-fluoro-3-methylidenepyrrol-1-yl]propyl]-4-(1-cyclohepta-2,4,6-trien-1-ylethyl)piperazine.
What is the SMILES notation for 1-[3-[(2E)-2-[(Z)-but-2-enylidene]-4-fluoro-3-methylidenepyrrol-1-yl]propyl]-4-(1-cyclohepta-2,4,6-trien-1-ylethyl)piperazine?
The canonical SMILES for 1-[3-[(2E)-2-[(Z)-but-2-enylidene]-4-fluoro-3-methylidenepyrrol-1-yl]propyl]-4-(1-cyclohepta-2,4,6-trien-1-ylethyl)piperazine is C=c1c(F)cn(CCCN2CCN(C(C)C3C=CC=CC=C3)CC2)/c1=C/C=C\C.
What is the InChIKey of 1-[3-[(2E)-2-[(Z)-but-2-enylidene]-4-fluoro-3-methylidenepyrrol-1-yl]propyl]-4-(1-cyclohepta-2,4,6-trien-1-ylethyl)piperazine?
The InChIKey is GPYKOSUCMZVVCH-DPYLQMOLSA-N. The full InChI is InChI=1S/C25H34FN3/c1-4-5-13-25-21(2)24(26)20-29(25)15-10-14-27-16-18-28(19-17-27)22(3)23-11-8-6-7-9-12-23/h4-9,11-13,20,22-23H,2,10,14-19H2,1,3H3/b5-4-,25-13+.
What are the key properties of 1-[3-[(2E)-2-[(Z)-but-2-enylidene]-4-fluoro-3-methylidenepyrrol-1-yl]propyl]-4-(1-cyclohepta-2,4,6-trien-1-ylethyl)piperazine?
1-[3-[(2E)-2-[(Z)-but-2-enylidene]-4-fluoro-3-methylidenepyrrol-1-yl]propyl]-4-(1-cyclohepta-2,4,6-trien-1-ylethyl)piperazine has a molecular weight of 395.57 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2E)-2-[(Z)-but-2-enylidene]-4-fluoro-3-methylidenepyrrol-1-yl]propyl]-4-(1-cyclohepta-2,4,6-trien-1-ylethyl)piperazine is sourced from PubChem (CID 143503424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).