6-(3,3-difluorocyclopentyl)-3-(3,5-dimethylphenyl)isoquinoline

C22H21F2N — CID 170221954

IUPAC6-(3,3-difluorocyclopentyl)-3-(3,5-dimethylphenyl)isoquinoline
SMILESCc1cc(C)cc(-c2cc3cc(C4CCC(F)(F)C4)ccc3cn2)c1
InChIInChI=1S/C22H21F2N/c1-14-7-15(2)9-20(8-14)21-11-19-10-16(3-4-18(19)13-25-21)17-5-6-22(23,24)12-17/h3-4,7-11,13,17H,5-6,12H2,1-2H3
InChIKeyDOBDAMDXSOXKRL-UHFFFAOYSA-N
MW337.41 g/mol
LogP6.42
Rot. Bonds2

About 6-(3,3-difluorocyclopentyl)-3-(3,5-dimethylphenyl)isoquinoline

6-(3,3-difluorocyclopentyl)-3-(3,5-dimethylphenyl)isoquinoline (PubChem CID 170221954) has the molecular formula C22H21F2N and a molecular weight of 337.41 g/mol. Its IUPAC name is 6-(3,3-difluorocyclopentyl)-3-(3,5-dimethylphenyl)isoquinoline.

Molecular Properties

Compound Name6-(3,3-difluorocyclopentyl)-3-(3,5-dimethylphenyl)isoquinoline
PubChem CID170221954
Molecular FormulaC22H21F2N
Molecular Weight337.41 g/mol
Exact Mass337.16
IUPAC Name6-(3,3-difluorocyclopentyl)-3-(3,5-dimethylphenyl)isoquinoline
SMILESCc1cc(C)cc(-c2cc3cc(C4CCC(F)(F)C4)ccc3cn2)c1
InChIInChI=1S/C22H21F2N/c1-14-7-15(2)9-20(8-14)21-11-19-10-16(3-4-18(19)13-25-21)17-5-6-22(23,24)12-17/h3-4,7-11,13,17H,5-6,12H2,1-2H3
InChIKeyDOBDAMDXSOXKRL-UHFFFAOYSA-N
XLogP6.42
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.41
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

7-(3,3-difluorocyclopentyl)-4-(3,5-dimethylphenyl)-2-methylquinazoline
CID 170222248
5-(3,3-difluorocyclopentyl)-2-(3,5-dimethylphenyl)quinazoline
CID 170222107
6-(cyclopentylmethyl)-3-(3,5-dimethylphenyl)isoquinoline
CID 167260804
3-(3,5-dimethylphenyl)-6-ethylisoquinoline
CID 170527343
6-(3,3-dimethylcyclopentyl)-1-(3,5-dimethylphenyl)-3-methylisoquinoline
CID 170222364
7-(3,3-difluorocyclopentyl)-3-methyl-1-(3-methyl-9H-fluoren-1-yl)isoquinoline
CID 170221227
6-cyclohexyl-2-(3,5-dimethylphenyl)quinoline
CID 138464247
1-[(1S)-3,3-difluorocyclopentyl]-4-propan-2-ylbenzene
CID 59166669
1-(3,5-dimethylphenyl)-8-(3,3,5,5-tetramethylcyclohexyl)naphtho[2,1-f]isoquinoline
CID 166015667
6-(3,3-difluorocyclopentyl)-1-(2-methyl-5-propan-2-yl-1-benzofuran-7-yl)isoquinoline
CID 167259518
4-(4,4-difluorocyclohexyl)-2-(3,5-dimethylphenyl)benzo[cd]indole
CID 167268231
8-cyclohexyl-1-(3,5-dimethylphenyl)-4-methylbenzo[h]isoquinoline
CID 156512323

Frequently Asked Questions

What is the IUPAC name of 6-(3,3-difluorocyclopentyl)-3-(3,5-dimethylphenyl)isoquinoline?
The IUPAC name of 6-(3,3-difluorocyclopentyl)-3-(3,5-dimethylphenyl)isoquinoline (CID 170221954) is 6-(3,3-difluorocyclopentyl)-3-(3,5-dimethylphenyl)isoquinoline.
What is the SMILES notation for 6-(3,3-difluorocyclopentyl)-3-(3,5-dimethylphenyl)isoquinoline?
The canonical SMILES for 6-(3,3-difluorocyclopentyl)-3-(3,5-dimethylphenyl)isoquinoline is Cc1cc(C)cc(-c2cc3cc(C4CCC(F)(F)C4)ccc3cn2)c1.
What is the InChIKey of 6-(3,3-difluorocyclopentyl)-3-(3,5-dimethylphenyl)isoquinoline?
The InChIKey is DOBDAMDXSOXKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N/c1-14-7-15(2)9-20(8-14)21-11-19-10-16(3-4-18(19)13-25-21)17-5-6-22(23,24)12-17/h3-4,7-11,13,17H,5-6,12H2,1-2H3.
What are the key properties of 6-(3,3-difluorocyclopentyl)-3-(3,5-dimethylphenyl)isoquinoline?
6-(3,3-difluorocyclopentyl)-3-(3,5-dimethylphenyl)isoquinoline has a molecular weight of 337.41 g/mol, XLogP of 6.42, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3-difluorocyclopentyl)-3-(3,5-dimethylphenyl)isoquinoline is sourced from PubChem (CID 170221954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).