2-(6-fluoro-8,9-dihydro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[2-[(1E,3E)-4-fluorohexa-1,3,5-trienyl]spiro[3.5]nonan-7-yl]ethanone

C27H30F2N2O — CID 142284538

IUPAC2-(6-fluoro-8,9-dihydro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[2-[(1E,3E)-4-fluorohexa-1,3,5-trienyl]spiro[3.5]nonan-7-yl]ethanone
SMILESC=C/C(F)=C\C=C\C1CC2(CCC(C(=O)CC3C4=C(CCC=C4F)c4cncn43)CC2)C1
InChIInChI=1S/C27H30F2N2O/c1-2-20(28)6-3-5-18-14-27(15-18)11-9-19(10-12-27)25(32)13-23-26-21(7-4-8-22(26)29)24-16-30-17-31(23)24/h2-3,5-6,8,16-19,23H,1,4,7,9-15H2/b5-3+,20-6+
InChIKeyUVVFPCMNZBMSEQ-XZVSYBBHSA-N
MW436.55 g/mol
LogP6.98
Rot. Bonds6

About 2-(6-fluoro-8,9-dihydro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[2-[(1E,3E)-4-fluorohexa-1,3,5-trienyl]spiro[3.5]nonan-7-yl]ethanone

2-(6-fluoro-8,9-dihydro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[2-[(1E,3E)-4-fluorohexa-1,3,5-trienyl]spiro[3.5]nonan-7-yl]ethanone (PubChem CID 142284538) has the molecular formula C27H30F2N2O and a molecular weight of 436.55 g/mol. Its IUPAC name is 2-(6-fluoro-8,9-dihydro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[2-[(1E,3E)-4-fluorohexa-1,3,5-trienyl]spiro[3.5]nonan-7-yl]ethanone.

Molecular Properties

Compound Name2-(6-fluoro-8,9-dihydro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[2-[(1E,3E)-4-fluorohexa-1,3,5-trienyl]spiro[3.5]nonan-7-yl]ethanone
PubChem CID142284538
Molecular FormulaC27H30F2N2O
Molecular Weight436.55 g/mol
Exact Mass436.23
IUPAC Name2-(6-fluoro-8,9-dihydro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[2-[(1E,3E)-4-fluorohexa-1,3,5-trienyl]spiro[3.5]nonan-7-yl]ethanone
SMILESC=C/C(F)=C\C=C\C1CC2(CCC(C(=O)CC3C4=C(CCC=C4F)c4cncn43)CC2)C1
InChIInChI=1S/C27H30F2N2O/c1-2-20(28)6-3-5-18-14-27(15-18)11-9-19(10-12-27)25(32)13-23-26-21(7-4-8-22(26)29)24-16-30-17-31(23)24/h2-3,5-6,8,16-19,23H,1,4,7,9-15H2/b5-3+,20-6+
InChIKeyUVVFPCMNZBMSEQ-XZVSYBBHSA-N
XLogP6.98
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(6-fluoro-8,9-dihydro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[2-[(1E,3E)-4-fluorohexa-1,3,5-trienyl]spiro[3.5]nonan-7-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-8,9-dihydro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[2-[(1E,3E)-4-fluorohexa-1,3,5-trienyl]spiro[3.5]nonan-7-yl]ethanone?
The IUPAC name of 2-(6-fluoro-8,9-dihydro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[2-[(1E,3E)-4-fluorohexa-1,3,5-trienyl]spiro[3.5]nonan-7-yl]ethanone (CID 142284538) is 2-(6-fluoro-8,9-dihydro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[2-[(1E,3E)-4-fluorohexa-1,3,5-trienyl]spiro[3.5]nonan-7-yl]ethanone.
What is the SMILES notation for 2-(6-fluoro-8,9-dihydro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[2-[(1E,3E)-4-fluorohexa-1,3,5-trienyl]spiro[3.5]nonan-7-yl]ethanone?
The canonical SMILES for 2-(6-fluoro-8,9-dihydro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[2-[(1E,3E)-4-fluorohexa-1,3,5-trienyl]spiro[3.5]nonan-7-yl]ethanone is C=C/C(F)=C\C=C\C1CC2(CCC(C(=O)CC3C4=C(CCC=C4F)c4cncn43)CC2)C1.
What is the InChIKey of 2-(6-fluoro-8,9-dihydro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[2-[(1E,3E)-4-fluorohexa-1,3,5-trienyl]spiro[3.5]nonan-7-yl]ethanone?
The InChIKey is UVVFPCMNZBMSEQ-XZVSYBBHSA-N. The full InChI is InChI=1S/C27H30F2N2O/c1-2-20(28)6-3-5-18-14-27(15-18)11-9-19(10-12-27)25(32)13-23-26-21(7-4-8-22(26)29)24-16-30-17-31(23)24/h2-3,5-6,8,16-19,23H,1,4,7,9-15H2/b5-3+,20-6+.
What are the key properties of 2-(6-fluoro-8,9-dihydro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[2-[(1E,3E)-4-fluorohexa-1,3,5-trienyl]spiro[3.5]nonan-7-yl]ethanone?
2-(6-fluoro-8,9-dihydro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[2-[(1E,3E)-4-fluorohexa-1,3,5-trienyl]spiro[3.5]nonan-7-yl]ethanone has a molecular weight of 436.55 g/mol, XLogP of 6.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-8,9-dihydro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[2-[(1E,3E)-4-fluorohexa-1,3,5-trienyl]spiro[3.5]nonan-7-yl]ethanone is sourced from PubChem (CID 142284538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).