6-[1-(2,3-dimethylimidazol-4-yl)ethenyl]-4-fluoro-2,8a-dimethyl-3-(2-methylpropyl)-8H-quinoline

C22H28FN3 — CID 138637039

IUPAC6-[1-(2,3-dimethylimidazol-4-yl)ethenyl]-4-fluoro-2,8a-dimethyl-3-(2-methylpropyl)-8H-quinoline
SMILESC=C(C1=CCC2(C)N=C(C)C(CC(C)C)=C(F)C2=C1)c1cnc(C)n1C
InChIInChI=1S/C22H28FN3/c1-13(2)10-18-15(4)25-22(6)9-8-17(11-19(22)21(18)23)14(3)20-12-24-16(5)26(20)7/h8,11-13H,3,9-10H2,1-2,4-7H3
InChIKeyGHNPMQBEVSJQEX-UHFFFAOYSA-N
MW353.49 g/mol
LogP5.50
Rot. Bonds4

About 6-[1-(2,3-dimethylimidazol-4-yl)ethenyl]-4-fluoro-2,8a-dimethyl-3-(2-methylpropyl)-8H-quinoline

6-[1-(2,3-dimethylimidazol-4-yl)ethenyl]-4-fluoro-2,8a-dimethyl-3-(2-methylpropyl)-8H-quinoline (PubChem CID 138637039) has the molecular formula C22H28FN3 and a molecular weight of 353.49 g/mol. Its IUPAC name is 6-[1-(2,3-dimethylimidazol-4-yl)ethenyl]-4-fluoro-2,8a-dimethyl-3-(2-methylpropyl)-8H-quinoline.

Molecular Properties

Compound Name6-[1-(2,3-dimethylimidazol-4-yl)ethenyl]-4-fluoro-2,8a-dimethyl-3-(2-methylpropyl)-8H-quinoline
PubChem CID138637039
Molecular FormulaC22H28FN3
Molecular Weight353.49 g/mol
Exact Mass353.23
IUPAC Name6-[1-(2,3-dimethylimidazol-4-yl)ethenyl]-4-fluoro-2,8a-dimethyl-3-(2-methylpropyl)-8H-quinoline
SMILESC=C(C1=CCC2(C)N=C(C)C(CC(C)C)=C(F)C2=C1)c1cnc(C)n1C
InChIInChI=1S/C22H28FN3/c1-13(2)10-18-15(4)25-22(6)9-8-17(11-19(22)21(18)23)14(3)20-12-24-16(5)26(20)7/h8,11-13H,3,9-10H2,1-2,4-7H3
InChIKeyGHNPMQBEVSJQEX-UHFFFAOYSA-N
XLogP5.50
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.49
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(2,3-dimethylimidazol-4-yl)ethenyl]-4-fluoro-2,8a-dimethyl-3-(2-methylpropyl)-8H-quinoline?
The IUPAC name of 6-[1-(2,3-dimethylimidazol-4-yl)ethenyl]-4-fluoro-2,8a-dimethyl-3-(2-methylpropyl)-8H-quinoline (CID 138637039) is 6-[1-(2,3-dimethylimidazol-4-yl)ethenyl]-4-fluoro-2,8a-dimethyl-3-(2-methylpropyl)-8H-quinoline.
What is the SMILES notation for 6-[1-(2,3-dimethylimidazol-4-yl)ethenyl]-4-fluoro-2,8a-dimethyl-3-(2-methylpropyl)-8H-quinoline?
The canonical SMILES for 6-[1-(2,3-dimethylimidazol-4-yl)ethenyl]-4-fluoro-2,8a-dimethyl-3-(2-methylpropyl)-8H-quinoline is C=C(C1=CCC2(C)N=C(C)C(CC(C)C)=C(F)C2=C1)c1cnc(C)n1C.
What is the InChIKey of 6-[1-(2,3-dimethylimidazol-4-yl)ethenyl]-4-fluoro-2,8a-dimethyl-3-(2-methylpropyl)-8H-quinoline?
The InChIKey is GHNPMQBEVSJQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3/c1-13(2)10-18-15(4)25-22(6)9-8-17(11-19(22)21(18)23)14(3)20-12-24-16(5)26(20)7/h8,11-13H,3,9-10H2,1-2,4-7H3.
What are the key properties of 6-[1-(2,3-dimethylimidazol-4-yl)ethenyl]-4-fluoro-2,8a-dimethyl-3-(2-methylpropyl)-8H-quinoline?
6-[1-(2,3-dimethylimidazol-4-yl)ethenyl]-4-fluoro-2,8a-dimethyl-3-(2-methylpropyl)-8H-quinoline has a molecular weight of 353.49 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2,3-dimethylimidazol-4-yl)ethenyl]-4-fluoro-2,8a-dimethyl-3-(2-methylpropyl)-8H-quinoline is sourced from PubChem (CID 138637039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).