5,6-difluoro-3,3,4,4-tetramethyl-1-quinolin-2-ylisoquinoline

C22H20F2N2 — CID 135152763

IUPAC5,6-difluoro-3,3,4,4-tetramethyl-1-quinolin-2-ylisoquinoline
SMILESCC1(C)N=C(c2ccc3ccccc3n2)c2ccc(F)c(F)c2C1(C)C
InChIInChI=1S/C22H20F2N2/c1-21(2)18-14(10-11-15(23)19(18)24)20(26-22(21,3)4)17-12-9-13-7-5-6-8-16(13)25-17/h5-12H,1-4H3
InChIKeyPMPSWJCILQSSRB-UHFFFAOYSA-N
MW350.41 g/mol
LogP5.42
Rot. Bonds1

About 5,6-difluoro-3,3,4,4-tetramethyl-1-quinolin-2-ylisoquinoline

5,6-difluoro-3,3,4,4-tetramethyl-1-quinolin-2-ylisoquinoline (PubChem CID 135152763) has the molecular formula C22H20F2N2 and a molecular weight of 350.41 g/mol. Its IUPAC name is 5,6-difluoro-3,3,4,4-tetramethyl-1-quinolin-2-ylisoquinoline.

Molecular Properties

Compound Name5,6-difluoro-3,3,4,4-tetramethyl-1-quinolin-2-ylisoquinoline
PubChem CID135152763
Molecular FormulaC22H20F2N2
Molecular Weight350.41 g/mol
Exact Mass350.16
IUPAC Name5,6-difluoro-3,3,4,4-tetramethyl-1-quinolin-2-ylisoquinoline
SMILESCC1(C)N=C(c2ccc3ccccc3n2)c2ccc(F)c(F)c2C1(C)C
InChIInChI=1S/C22H20F2N2/c1-21(2)18-14(10-11-15(23)19(18)24)20(26-22(21,3)4)17-12-9-13-7-5-6-8-16(13)25-17/h5-12H,1-4H3
InChIKeyPMPSWJCILQSSRB-UHFFFAOYSA-N
XLogP5.42
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.41
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

8-fluoro-3-(5-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)cinnoline
CID 135152450
2-(2-fluorophenyl)quinoline
CID 11622684
5-methoxy-3,3-dimethyl-1-quinolin-2-yl-4H-isoquinoline
CID 135152690
3-(4,4,5-trifluoro-3,3-dimethylisoquinolin-1-yl)cinnoline
CID 135153104
bis(2-(2,4-difluorophenyl)quinoline);iridium
CID 175385280
3-(5,6-difluoro-3,3,4-trimethyl-4H-isoquinolin-1-yl)cinnoline
CID 135153771
5-fluoro-3,3,4,4-tetramethyl-1-(8-methylquinolin-3-yl)isoquinoline
CID 23160741
2,3,4-trifluoro-N-(quinolin-2-ylmethyl)aniline
CID 28774815
2-(4-fluoro-2-iodophenyl)quinoline
CID 163529104
N-(2,3,4-trifluorophenyl)quinolin-2-amine
CID 2320272
3-(6-chloro-3,3,4,4-tetramethylisoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine
CID 135153202
5-fluoro-1-(6-fluoroquinolin-3-yl)-3,3,4,4-tetramethylisoquinoline
CID 23160881

Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-3,3,4,4-tetramethyl-1-quinolin-2-ylisoquinoline?
The IUPAC name of 5,6-difluoro-3,3,4,4-tetramethyl-1-quinolin-2-ylisoquinoline (CID 135152763) is 5,6-difluoro-3,3,4,4-tetramethyl-1-quinolin-2-ylisoquinoline.
What is the SMILES notation for 5,6-difluoro-3,3,4,4-tetramethyl-1-quinolin-2-ylisoquinoline?
The canonical SMILES for 5,6-difluoro-3,3,4,4-tetramethyl-1-quinolin-2-ylisoquinoline is CC1(C)N=C(c2ccc3ccccc3n2)c2ccc(F)c(F)c2C1(C)C.
What is the InChIKey of 5,6-difluoro-3,3,4,4-tetramethyl-1-quinolin-2-ylisoquinoline?
The InChIKey is PMPSWJCILQSSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2/c1-21(2)18-14(10-11-15(23)19(18)24)20(26-22(21,3)4)17-12-9-13-7-5-6-8-16(13)25-17/h5-12H,1-4H3.
What are the key properties of 5,6-difluoro-3,3,4,4-tetramethyl-1-quinolin-2-ylisoquinoline?
5,6-difluoro-3,3,4,4-tetramethyl-1-quinolin-2-ylisoquinoline has a molecular weight of 350.41 g/mol, XLogP of 5.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-3,3,4,4-tetramethyl-1-quinolin-2-ylisoquinoline is sourced from PubChem (CID 135152763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).