6-fluoro-7,8a-dimethyl-4aH-isoquinoline

C11H12FN — CID 70334339

IUPAC6-fluoro-7,8a-dimethyl-4aH-isoquinoline
SMILESCC1=CC2(C)C=NC=CC2C=C1F
InChIInChI=1S/C11H12FN/c1-8-6-11(2)7-13-4-3-9(11)5-10(8)12/h3-7,9H,1-2H3
InChIKeyHWRWTSPCWKOQNP-UHFFFAOYSA-N
MW177.22 g/mol
LogP3.02
Rot. Bonds

About 6-fluoro-7,8a-dimethyl-4aH-isoquinoline

6-fluoro-7,8a-dimethyl-4aH-isoquinoline (PubChem CID 70334339) has the molecular formula C11H12FN and a molecular weight of 177.22 g/mol. Its IUPAC name is 6-fluoro-7,8a-dimethyl-4aH-isoquinoline.

Molecular Properties

Compound Name6-fluoro-7,8a-dimethyl-4aH-isoquinoline
PubChem CID70334339
Molecular FormulaC11H12FN
Molecular Weight177.22 g/mol
Exact Mass177.10
IUPAC Name6-fluoro-7,8a-dimethyl-4aH-isoquinoline
SMILESCC1=CC2(C)C=NC=CC2C=C1F
InChIInChI=1S/C11H12FN/c1-8-6-11(2)7-13-4-3-9(11)5-10(8)12/h3-7,9H,1-2H3
InChIKeyHWRWTSPCWKOQNP-UHFFFAOYSA-N
XLogP3.02
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 ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 6-fluoro-7,8a-dimethyl-4aH-isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-Fluoropropan-2-yl)-3-methylazepine
CID 138721121
7-fluoro-4a,6-dimethyl-5H-isoquinoline
CID 176695103
3,5-ditert-butyl-3H-azepine
CID 134891208
11H-benzo[i]isoquinoline
CID 54283789
4a,8a-Dihydroisoquinoline
CID 89003711
(6S)-6-methyl-6,7-dihydroisoquinoline
CID 89024028
6,7-Dimethyl-6,7-dihydroisoquinoline
CID 89167841
(4aR)-4a,8a-dihydroisoquinoline
CID 89192248
(8aR)-4a,8a-dihydroisoquinoline
CID 89192260
5-Methyl-4a,8a-dihydroisoquinoline
CID 89192315
7,8-Dimethyl-6,7-dihydroisoquinoline
CID 89495198
5,7-Dimethyl-6,7-dihydroisoquinoline
CID 89495204

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7,8a-dimethyl-4aH-isoquinoline?
The IUPAC name of 6-fluoro-7,8a-dimethyl-4aH-isoquinoline (CID 70334339) is 6-fluoro-7,8a-dimethyl-4aH-isoquinoline.
What is the SMILES notation for 6-fluoro-7,8a-dimethyl-4aH-isoquinoline?
The canonical SMILES for 6-fluoro-7,8a-dimethyl-4aH-isoquinoline is CC1=CC2(C)C=NC=CC2C=C1F.
What is the InChIKey of 6-fluoro-7,8a-dimethyl-4aH-isoquinoline?
The InChIKey is HWRWTSPCWKOQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN/c1-8-6-11(2)7-13-4-3-9(11)5-10(8)12/h3-7,9H,1-2H3.
What are the key properties of 6-fluoro-7,8a-dimethyl-4aH-isoquinoline?
6-fluoro-7,8a-dimethyl-4aH-isoquinoline has a molecular weight of 177.22 g/mol, XLogP of 3.02, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-7,8a-dimethyl-4aH-isoquinoline is sourced from PubChem (CID 70334339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).