7-fluoro-4a,6-dimethyl-5H-isoquinoline

C11H12FN — CID 176695103

IUPAC7-fluoro-4a,6-dimethyl-5H-isoquinoline
SMILESCC1=C(F)C=C2C=NC=CC2(C)C1
InChIInChI=1S/C11H12FN/c1-8-6-11(2)3-4-13-7-9(11)5-10(8)12/h3-5,7H,6H2,1-2H3
InChIKeyCZUQUSRHJCEGCT-UHFFFAOYSA-N
MW177.22 g/mol
LogP3.16
Rot. Bonds

About 7-fluoro-4a,6-dimethyl-5H-isoquinoline

7-fluoro-4a,6-dimethyl-5H-isoquinoline (PubChem CID 176695103) has the molecular formula C11H12FN and a molecular weight of 177.22 g/mol. Its IUPAC name is 7-fluoro-4a,6-dimethyl-5H-isoquinoline.

Molecular Properties

Compound Name7-fluoro-4a,6-dimethyl-5H-isoquinoline
PubChem CID176695103
Molecular FormulaC11H12FN
Molecular Weight177.22 g/mol
Exact Mass177.10
IUPAC Name7-fluoro-4a,6-dimethyl-5H-isoquinoline
SMILESCC1=C(F)C=C2C=NC=CC2(C)C1
InChIInChI=1S/C11H12FN/c1-8-6-11(2)3-4-13-7-9(11)5-10(8)12/h3-5,7H,6H2,1-2H3
InChIKeyCZUQUSRHJCEGCT-UHFFFAOYSA-N
XLogP3.16
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.22
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

6-fluoro-7,8a-dimethyl-4aH-isoquinoline
CID 70334339
11H-benzo[i]isoquinoline
CID 54283789
4-Methyl-4a,5-dihydroisoquinoline
CID 88988452
4a,5-Dihydroisoquinoline
CID 89362915
7,8-Dimethyl-6,7-dihydroisoquinoline
CID 89495198
5,7-Dimethyl-6,7-dihydroisoquinoline
CID 89495204
5,6-Dimethyl-6,7-dihydroisoquinoline
CID 89495217
5-Methyl-4a,5-dihydroisoquinoline
CID 90748969
8-Ethyl-6,7-dihydroisoquinoline
CID 91093281
11H-benzo[e]isoquinoline
CID 117680291
5,8-Dimethyl-6,7-dihydroisoquinoline
CID 117727268
(6R)-5,6-dimethyl-6,7-dihydroisoquinoline
CID 124175141

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4a,6-dimethyl-5H-isoquinoline?
The IUPAC name of 7-fluoro-4a,6-dimethyl-5H-isoquinoline (CID 176695103) is 7-fluoro-4a,6-dimethyl-5H-isoquinoline.
What is the SMILES notation for 7-fluoro-4a,6-dimethyl-5H-isoquinoline?
The canonical SMILES for 7-fluoro-4a,6-dimethyl-5H-isoquinoline is CC1=C(F)C=C2C=NC=CC2(C)C1.
What is the InChIKey of 7-fluoro-4a,6-dimethyl-5H-isoquinoline?
The InChIKey is CZUQUSRHJCEGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN/c1-8-6-11(2)3-4-13-7-9(11)5-10(8)12/h3-5,7H,6H2,1-2H3.
What are the key properties of 7-fluoro-4a,6-dimethyl-5H-isoquinoline?
7-fluoro-4a,6-dimethyl-5H-isoquinoline has a molecular weight of 177.22 g/mol, XLogP of 3.16, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4a,6-dimethyl-5H-isoquinoline is sourced from PubChem (CID 176695103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).