8,10-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;8-methyl-6H-pyrido[2,1-a]isoindol-5-ium;8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium

C38H29F5N3+3 — CID 123267110

IUPAC8,10-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;8-methyl-6H-pyrido[2,1-a]isoindol-5-ium;8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium
SMILESCc1ccc2c(c1)C[n+]1ccccc1-2.FC(F)(F)c1ccc2c(c1)C[n+]1ccccc1-2.Fc1cc(F)c2c(c1)C[n+]1ccccc1-2
InChIInChI=1S/C13H9F3N.C13H12N.C12H8F2N/c14-13(15,16)10-4-5-11-9(7-10)8-17-6-2-1-3-12(11)17;1-10-5-6-12-11(8-10)9-14-7-3-2-4-13(12)14;13-9-5-8-7-15-4-2-1-3-11(15)12(8)10(14)6-9/h1-7H,8H2;2-8H,9H2,1H3;1-6H,7H2/q3*+1
InChIKeyBAQVKTJMPBAGAZ-UHFFFAOYSA-N
MW622.66 g/mol
LogP7.61
Rot. Bonds

About 8,10-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;8-methyl-6H-pyrido[2,1-a]isoindol-5-ium;8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium

8,10-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;8-methyl-6H-pyrido[2,1-a]isoindol-5-ium;8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium (PubChem CID 123267110) has the molecular formula C38H29F5N3+3 and a molecular weight of 622.66 g/mol. Its IUPAC name is 8,10-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;8-methyl-6H-pyrido[2,1-a]isoindol-5-ium;8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium.

Molecular Properties

Compound Name8,10-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;8-methyl-6H-pyrido[2,1-a]isoindol-5-ium;8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium
PubChem CID123267110
Molecular FormulaC38H29F5N3+3
Molecular Weight622.66 g/mol
Exact Mass622.23
IUPAC Name8,10-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;8-methyl-6H-pyrido[2,1-a]isoindol-5-ium;8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium
SMILESCc1ccc2c(c1)C[n+]1ccccc1-2.FC(F)(F)c1ccc2c(c1)C[n+]1ccccc1-2.Fc1cc(F)c2c(c1)C[n+]1ccccc1-2
InChIInChI=1S/C13H9F3N.C13H12N.C12H8F2N/c14-13(15,16)10-4-5-11-9(7-10)8-17-6-2-1-3-12(11)17;1-10-5-6-12-11(8-10)9-14-7-3-2-4-13(12)14;13-9-5-8-7-15-4-2-1-3-11(15)12(8)10(14)6-9/h1-7H,8H2;2-8H,9H2,1H3;1-6H,7H2/q3*+1
InChIKeyBAQVKTJMPBAGAZ-UHFFFAOYSA-N
XLogP7.61
TPSA11.64 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.66
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 8,10-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;8-methyl-6H-pyrido[2,1-a]isoindol-5-ium;8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium with MolForge

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Related Compounds

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N-(2,4-Dimethylbenzyl)-4-[1-(4-fluorophenyl)-1H-indol-3-yl]-N-methylbutan-1-amine
CID 44579934
Indolizine, 1,3-bis((4-(4-fluorophenyl)-1-piperazinyl)methyl)-2-phenyl-
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(2-(4-methyl-5-phenyl-2-pyridinyl-kappaN)phenyl-kappaC)bis(2-(2-pyridinyl-kappaN)phenyl-kappaC) Iridium
CID 59546880
9-[6-[2,6-Difluoro-3-(4-methyl-2-pyridinyl)phenyl]hexyl]carbazole
CID 102525341
1,1'-Bis((5-(2,6-bis(trifluoromethyl)phenyl)pyridin-2-yl)methyl)-2,2'-bipyrrolidine
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4-Tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium
CID 170518286
Bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;2-pyridin-2-ylpyridine
CID 170518302
1-[[2-(Trifluoromethyl)phenyl]methyl]-6-[1-[[2-(trifluoromethyl)phenyl]methyl]indol-6-yl]indole
CID 56851723
[Ir(dF[CF3]ppy)2(dtbbpy)]PF6
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Frequently Asked Questions

What is the IUPAC name of 8,10-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;8-methyl-6H-pyrido[2,1-a]isoindol-5-ium;8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium?
The IUPAC name of 8,10-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;8-methyl-6H-pyrido[2,1-a]isoindol-5-ium;8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium (CID 123267110) is 8,10-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;8-methyl-6H-pyrido[2,1-a]isoindol-5-ium;8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium.
What is the SMILES notation for 8,10-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;8-methyl-6H-pyrido[2,1-a]isoindol-5-ium;8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium?
The canonical SMILES for 8,10-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;8-methyl-6H-pyrido[2,1-a]isoindol-5-ium;8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium is Cc1ccc2c(c1)C[n+]1ccccc1-2.FC(F)(F)c1ccc2c(c1)C[n+]1ccccc1-2.Fc1cc(F)c2c(c1)C[n+]1ccccc1-2.
What is the InChIKey of 8,10-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;8-methyl-6H-pyrido[2,1-a]isoindol-5-ium;8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium?
The InChIKey is BAQVKTJMPBAGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N.C13H12N.C12H8F2N/c14-13(15,16)10-4-5-11-9(7-10)8-17-6-2-1-3-12(11)17;1-10-5-6-12-11(8-10)9-14-7-3-2-4-13(12)14;13-9-5-8-7-15-4-2-1-3-11(15)12(8)10(14)6-9/h1-7H,8H2;2-8H,9H2,1H3;1-6H,7H2/q3*+1.
What are the key properties of 8,10-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;8-methyl-6H-pyrido[2,1-a]isoindol-5-ium;8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium?
8,10-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;8-methyl-6H-pyrido[2,1-a]isoindol-5-ium;8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium has a molecular weight of 622.66 g/mol, XLogP of 7.61, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8,10-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;8-methyl-6H-pyrido[2,1-a]isoindol-5-ium;8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium is sourced from PubChem (CID 123267110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).