7-fluoro-3,3,4,4-tetramethyl-2-oxido-1-quinolin-3-ylisoquinolin-2-ium

C22H21FN2O — CID 87691066

IUPAC7-fluoro-3,3,4,4-tetramethyl-2-oxido-1-quinolin-3-ylisoquinolin-2-ium
SMILESCC1(C)c2ccc(F)cc2C(c2cnc3ccccc3c2)=[N+]([O-])C1(C)C
InChIInChI=1S/C22H21FN2O/c1-21(2)18-10-9-16(23)12-17(18)20(25(26)22(21,3)4)15-11-14-7-5-6-8-19(14)24-13-15/h5-13H,1-4H3
InChIKeyOPPPLLJFSALFQL-UHFFFAOYSA-N
MW348.42 g/mol
LogP4.79
Rot. Bonds1

About 7-fluoro-3,3,4,4-tetramethyl-2-oxido-1-quinolin-3-ylisoquinolin-2-ium

7-fluoro-3,3,4,4-tetramethyl-2-oxido-1-quinolin-3-ylisoquinolin-2-ium (PubChem CID 87691066) has the molecular formula C22H21FN2O and a molecular weight of 348.42 g/mol. Its IUPAC name is 7-fluoro-3,3,4,4-tetramethyl-2-oxido-1-quinolin-3-ylisoquinolin-2-ium.

Molecular Properties

Compound Name7-fluoro-3,3,4,4-tetramethyl-2-oxido-1-quinolin-3-ylisoquinolin-2-ium
PubChem CID87691066
Molecular FormulaC22H21FN2O
Molecular Weight348.42 g/mol
Exact Mass348.16
IUPAC Name7-fluoro-3,3,4,4-tetramethyl-2-oxido-1-quinolin-3-ylisoquinolin-2-ium
SMILESCC1(C)c2ccc(F)cc2C(c2cnc3ccccc3c2)=[N+]([O-])C1(C)C
InChIInChI=1S/C22H21FN2O/c1-21(2)18-10-9-16(23)12-17(18)20(25(26)22(21,3)4)15-11-14-7-5-6-8-19(14)24-13-15/h5-13H,1-4H3
InChIKeyOPPPLLJFSALFQL-UHFFFAOYSA-N
XLogP4.79
TPSA38.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-fluoro-3,3,4,4-tetramethyl-2-oxido-1-quinolin-3-ylisoquinolin-2-ium with MolForge

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Related Compounds

3,3,4,4-tetramethyl-2-oxido-1-quinolin-3-ylisoquinolin-2-ium
CID 87691120
3-[4-(4-fluorophenyl)phenyl]quinoline
CID 171056588
6-fluoro-3,3-dimethyl-1-quinolin-3-yl-4H-isoquinoline
CID 23160905
3-[4-[4-[4-(3-fluorophenyl)phenyl]phenyl]phenyl]quinoline
CID 171056620
3-[3-(4-fluorophenyl)-4,5-dimethoxyphenyl]quinoline
CID 67997706
3-[5-[6-(4-fluorophenyl)naphthalen-2-yl]-2-pyridinyl]quinoline
CID 169293981
5-fluoro-1-(6-fluoroquinolin-3-yl)-3,3,4,4-tetramethylisoquinoline
CID 23160881
3-(3-fluoro-6-methyl-2-pyridinyl)quinoline
CID 166386545
2-quinolin-3-ylaniline
CID 4134401
(1R)-1-(5-fluoro-2-quinolin-3-yloxyphenyl)ethanol
CID 107387519
3-pyridin-4-ylquinoline
CID 10081720
3-(2-methoxypyrimidin-5-yl)quinoline
CID 101347673

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3,3,4,4-tetramethyl-2-oxido-1-quinolin-3-ylisoquinolin-2-ium?
The IUPAC name of 7-fluoro-3,3,4,4-tetramethyl-2-oxido-1-quinolin-3-ylisoquinolin-2-ium (CID 87691066) is 7-fluoro-3,3,4,4-tetramethyl-2-oxido-1-quinolin-3-ylisoquinolin-2-ium.
What is the SMILES notation for 7-fluoro-3,3,4,4-tetramethyl-2-oxido-1-quinolin-3-ylisoquinolin-2-ium?
The canonical SMILES for 7-fluoro-3,3,4,4-tetramethyl-2-oxido-1-quinolin-3-ylisoquinolin-2-ium is CC1(C)c2ccc(F)cc2C(c2cnc3ccccc3c2)=[N+]([O-])C1(C)C.
What is the InChIKey of 7-fluoro-3,3,4,4-tetramethyl-2-oxido-1-quinolin-3-ylisoquinolin-2-ium?
The InChIKey is OPPPLLJFSALFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O/c1-21(2)18-10-9-16(23)12-17(18)20(25(26)22(21,3)4)15-11-14-7-5-6-8-19(14)24-13-15/h5-13H,1-4H3.
What are the key properties of 7-fluoro-3,3,4,4-tetramethyl-2-oxido-1-quinolin-3-ylisoquinolin-2-ium?
7-fluoro-3,3,4,4-tetramethyl-2-oxido-1-quinolin-3-ylisoquinolin-2-ium has a molecular weight of 348.42 g/mol, XLogP of 4.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3,3,4,4-tetramethyl-2-oxido-1-quinolin-3-ylisoquinolin-2-ium is sourced from PubChem (CID 87691066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).