ethyl 6-(4-fluorophenyl)-3,3-dimethyl-4H-isoquinoline-1-carboxylate

C20H20FNO2 — CID 134251640

IUPACethyl 6-(4-fluorophenyl)-3,3-dimethyl-4H-isoquinoline-1-carboxylate
SMILESCCOC(=O)C1=NC(C)(C)Cc2cc(-c3ccc(F)cc3)ccc21
InChIInChI=1S/C20H20FNO2/c1-4-24-19(23)18-17-10-7-14(13-5-8-16(21)9-6-13)11-15(17)12-20(2,3)22-18/h5-11H,4,12H2,1-3H3
InChIKeyWLUUYBBYRGMLCF-UHFFFAOYSA-N
MW325.38 g/mol
LogP4.18
Rot. Bonds3

About ethyl 6-(4-fluorophenyl)-3,3-dimethyl-4H-isoquinoline-1-carboxylate

ethyl 6-(4-fluorophenyl)-3,3-dimethyl-4H-isoquinoline-1-carboxylate (PubChem CID 134251640) has the molecular formula C20H20FNO2 and a molecular weight of 325.38 g/mol. Its IUPAC name is ethyl 6-(4-fluorophenyl)-3,3-dimethyl-4H-isoquinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-fluorophenyl)-3,3-dimethyl-4H-isoquinoline-1-carboxylate
PubChem CID134251640
Molecular FormulaC20H20FNO2
Molecular Weight325.38 g/mol
Exact Mass325.15
IUPAC Nameethyl 6-(4-fluorophenyl)-3,3-dimethyl-4H-isoquinoline-1-carboxylate
SMILESCCOC(=O)C1=NC(C)(C)Cc2cc(-c3ccc(F)cc3)ccc21
InChIInChI=1S/C20H20FNO2/c1-4-24-19(23)18-17-10-7-14(13-5-8-16(21)9-6-13)11-15(17)12-20(2,3)22-18/h5-11H,4,12H2,1-3H3
InChIKeyWLUUYBBYRGMLCF-UHFFFAOYSA-N
XLogP4.18
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-fluorophenyl)-3,3-dimethyl-4H-isoquinoline-1-carboxylate?
The IUPAC name of ethyl 6-(4-fluorophenyl)-3,3-dimethyl-4H-isoquinoline-1-carboxylate (CID 134251640) is ethyl 6-(4-fluorophenyl)-3,3-dimethyl-4H-isoquinoline-1-carboxylate.
What is the SMILES notation for ethyl 6-(4-fluorophenyl)-3,3-dimethyl-4H-isoquinoline-1-carboxylate?
The canonical SMILES for ethyl 6-(4-fluorophenyl)-3,3-dimethyl-4H-isoquinoline-1-carboxylate is CCOC(=O)C1=NC(C)(C)Cc2cc(-c3ccc(F)cc3)ccc21.
What is the InChIKey of ethyl 6-(4-fluorophenyl)-3,3-dimethyl-4H-isoquinoline-1-carboxylate?
The InChIKey is WLUUYBBYRGMLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO2/c1-4-24-19(23)18-17-10-7-14(13-5-8-16(21)9-6-13)11-15(17)12-20(2,3)22-18/h5-11H,4,12H2,1-3H3.
What are the key properties of ethyl 6-(4-fluorophenyl)-3,3-dimethyl-4H-isoquinoline-1-carboxylate?
ethyl 6-(4-fluorophenyl)-3,3-dimethyl-4H-isoquinoline-1-carboxylate has a molecular weight of 325.38 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-fluorophenyl)-3,3-dimethyl-4H-isoquinoline-1-carboxylate is sourced from PubChem (CID 134251640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).