4-(3,5-dimethylcyclohex-3-en-1-yl)-7-fluoro-4a,5-dihydrobenzo[f]isoquinoline

C21H22FN — CID 166812448

IUPAC4-(3,5-dimethylcyclohex-3-en-1-yl)-7-fluoro-4a,5-dihydrobenzo[f]isoquinoline
SMILESCC1=CC(C)CC(C2=NC=CC3=c4cccc(F)c4=CCC23)C1
InChIInChI=1S/C21H22FN/c1-13-10-14(2)12-15(11-13)21-19-7-6-18-16(4-3-5-20(18)22)17(19)8-9-23-21/h3-6,8-10,13,15,19H,7,11-12H2,1-2H3
InChIKeyGTFRLTDFELJTTL-UHFFFAOYSA-N
MW307.41 g/mol
LogP3.74
Rot. Bonds1

About 4-(3,5-dimethylcyclohex-3-en-1-yl)-7-fluoro-4a,5-dihydrobenzo[f]isoquinoline

4-(3,5-dimethylcyclohex-3-en-1-yl)-7-fluoro-4a,5-dihydrobenzo[f]isoquinoline (PubChem CID 166812448) has the molecular formula C21H22FN and a molecular weight of 307.41 g/mol. Its IUPAC name is 4-(3,5-dimethylcyclohex-3-en-1-yl)-7-fluoro-4a,5-dihydrobenzo[f]isoquinoline.

Molecular Properties

Compound Name4-(3,5-dimethylcyclohex-3-en-1-yl)-7-fluoro-4a,5-dihydrobenzo[f]isoquinoline
PubChem CID166812448
Molecular FormulaC21H22FN
Molecular Weight307.41 g/mol
Exact Mass307.17
IUPAC Name4-(3,5-dimethylcyclohex-3-en-1-yl)-7-fluoro-4a,5-dihydrobenzo[f]isoquinoline
SMILESCC1=CC(C)CC(C2=NC=CC3=c4cccc(F)c4=CCC23)C1
InChIInChI=1S/C21H22FN/c1-13-10-14(2)12-15(11-13)21-19-7-6-18-16(4-3-5-20(18)22)17(19)8-9-23-21/h3-6,8-10,13,15,19H,7,11-12H2,1-2H3
InChIKeyGTFRLTDFELJTTL-UHFFFAOYSA-N
XLogP3.74
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylcyclohex-3-en-1-yl)-7-fluoro-4a,5-dihydrobenzo[f]isoquinoline?
The IUPAC name of 4-(3,5-dimethylcyclohex-3-en-1-yl)-7-fluoro-4a,5-dihydrobenzo[f]isoquinoline (CID 166812448) is 4-(3,5-dimethylcyclohex-3-en-1-yl)-7-fluoro-4a,5-dihydrobenzo[f]isoquinoline.
What is the SMILES notation for 4-(3,5-dimethylcyclohex-3-en-1-yl)-7-fluoro-4a,5-dihydrobenzo[f]isoquinoline?
The canonical SMILES for 4-(3,5-dimethylcyclohex-3-en-1-yl)-7-fluoro-4a,5-dihydrobenzo[f]isoquinoline is CC1=CC(C)CC(C2=NC=CC3=c4cccc(F)c4=CCC23)C1.
What is the InChIKey of 4-(3,5-dimethylcyclohex-3-en-1-yl)-7-fluoro-4a,5-dihydrobenzo[f]isoquinoline?
The InChIKey is GTFRLTDFELJTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN/c1-13-10-14(2)12-15(11-13)21-19-7-6-18-16(4-3-5-20(18)22)17(19)8-9-23-21/h3-6,8-10,13,15,19H,7,11-12H2,1-2H3.
What are the key properties of 4-(3,5-dimethylcyclohex-3-en-1-yl)-7-fluoro-4a,5-dihydrobenzo[f]isoquinoline?
4-(3,5-dimethylcyclohex-3-en-1-yl)-7-fluoro-4a,5-dihydrobenzo[f]isoquinoline has a molecular weight of 307.41 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylcyclohex-3-en-1-yl)-7-fluoro-4a,5-dihydrobenzo[f]isoquinoline is sourced from PubChem (CID 166812448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).