2-(5-fluorocyclonona-3,6-dien-1-yl)-1,2,3,7-tetrahydrocyclohepta[b]pyrrole

C18H22FN — CID 174020922

IUPAC2-(5-fluorocyclonona-3,6-dien-1-yl)-1,2,3,7-tetrahydrocyclohepta[b]pyrrole
SMILESFC1C=CCCC(C2CC3=CC=CCC=C3N2)CC=C1
InChIInChI=1S/C18H22FN/c19-16-10-5-4-7-14(9-6-11-16)18-13-15-8-2-1-3-12-17(15)20-18/h1-2,5-6,8,10-12,14,16,18,20H,3-4,7,9,13H2
InChIKeySJCGDFYKQPELGL-UHFFFAOYSA-N
MW271.38 g/mol
LogP4.37
Rot. Bonds1

About 2-(5-fluorocyclonona-3,6-dien-1-yl)-1,2,3,7-tetrahydrocyclohepta[b]pyrrole

2-(5-fluorocyclonona-3,6-dien-1-yl)-1,2,3,7-tetrahydrocyclohepta[b]pyrrole (PubChem CID 174020922) has the molecular formula C18H22FN and a molecular weight of 271.38 g/mol. Its IUPAC name is 2-(5-fluorocyclonona-3,6-dien-1-yl)-1,2,3,7-tetrahydrocyclohepta[b]pyrrole.

Molecular Properties

Compound Name2-(5-fluorocyclonona-3,6-dien-1-yl)-1,2,3,7-tetrahydrocyclohepta[b]pyrrole
PubChem CID174020922
Molecular FormulaC18H22FN
Molecular Weight271.38 g/mol
Exact Mass271.17
IUPAC Name2-(5-fluorocyclonona-3,6-dien-1-yl)-1,2,3,7-tetrahydrocyclohepta[b]pyrrole
SMILESFC1C=CCCC(C2CC3=CC=CCC=C3N2)CC=C1
InChIInChI=1S/C18H22FN/c19-16-10-5-4-7-14(9-6-11-16)18-13-15-8-2-1-3-12-17(15)20-18/h1-2,5-6,8,10-12,14,16,18,20H,3-4,7,9,13H2
InChIKeySJCGDFYKQPELGL-UHFFFAOYSA-N
XLogP4.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(5-fluorocyclonona-3,6-dien-1-yl)-1,2,3,7-tetrahydrocyclohepta[b]pyrrole with MolForge

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Related Compounds

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CID 129779532
Hexahydro-1h-benzo[f]indole
CID 141055518
3-fluoro-4-[(2R)-pyrrolidin-2-yl]cyclohexa-1,5-dien-1-amine
CID 68024007
10-fluoro-4,6a,7,10,11,11b-hexahydro-3H-benzo[c]carbazole
CID 70809943
(4R,6Z,8E)-6-ethyl-8-fluoro-4-methyl-N-[(4Z,6Z)-6-methyl-3-methylideneocta-4,6-dien-2-yl]undeca-1,6,8,10-tetraen-2-amine
CID 88997990
6-fluoro-3,4b,8a,9-tetrahydro-2H-carbazole
CID 138572081
ethane;N-methyl-2-[2-methyl-4-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-1,2,3,7-tetrahydrocyclohepta[b]pyrrol-3-yl]ethanamine
CID 142130665
ethenyl-[(2R)-1-[3-fluoro-2-[(3R)-pyrrolidin-1-ium-3-yl]cyclohexa-1,3-dien-1-yl]but-3-en-2-yl]azanium
CID 144041400
2-[(4Z)-6-fluoro-2-methyl-3-methylidenehepta-4,6-dienyl]pyrrolidine
CID 144984207
Hexahydro-cyclooctindole
CID 129730450
2-Methyldecahydrocyclododeca[b]pyrrole
CID 129801363
N-methyl-2-[2-methyl-4-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-1,2,3,7-tetrahydrocyclohepta[b]pyrrol-3-yl]ethanamine
CID 142130666

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluorocyclonona-3,6-dien-1-yl)-1,2,3,7-tetrahydrocyclohepta[b]pyrrole?
The IUPAC name of 2-(5-fluorocyclonona-3,6-dien-1-yl)-1,2,3,7-tetrahydrocyclohepta[b]pyrrole (CID 174020922) is 2-(5-fluorocyclonona-3,6-dien-1-yl)-1,2,3,7-tetrahydrocyclohepta[b]pyrrole.
What is the SMILES notation for 2-(5-fluorocyclonona-3,6-dien-1-yl)-1,2,3,7-tetrahydrocyclohepta[b]pyrrole?
The canonical SMILES for 2-(5-fluorocyclonona-3,6-dien-1-yl)-1,2,3,7-tetrahydrocyclohepta[b]pyrrole is FC1C=CCCC(C2CC3=CC=CCC=C3N2)CC=C1.
What is the InChIKey of 2-(5-fluorocyclonona-3,6-dien-1-yl)-1,2,3,7-tetrahydrocyclohepta[b]pyrrole?
The InChIKey is SJCGDFYKQPELGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN/c19-16-10-5-4-7-14(9-6-11-16)18-13-15-8-2-1-3-12-17(15)20-18/h1-2,5-6,8,10-12,14,16,18,20H,3-4,7,9,13H2.
What are the key properties of 2-(5-fluorocyclonona-3,6-dien-1-yl)-1,2,3,7-tetrahydrocyclohepta[b]pyrrole?
2-(5-fluorocyclonona-3,6-dien-1-yl)-1,2,3,7-tetrahydrocyclohepta[b]pyrrole has a molecular weight of 271.38 g/mol, XLogP of 4.37, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluorocyclonona-3,6-dien-1-yl)-1,2,3,7-tetrahydrocyclohepta[b]pyrrole is sourced from PubChem (CID 174020922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).