ethyl 6-(4-fluorophenyl)-3,4-dihydroisoquinoline-1-carboxylate

C18H16FNO2 — CID 122534532

IUPACethyl 6-(4-fluorophenyl)-3,4-dihydroisoquinoline-1-carboxylate
SMILESCCOC(=O)C1=NCCc2cc(-c3ccc(F)cc3)ccc21
InChIInChI=1S/C18H16FNO2/c1-2-22-18(21)17-16-8-5-13(11-14(16)9-10-20-17)12-3-6-15(19)7-4-12/h3-8,11H,2,9-10H2,1H3
InChIKeyBCIODGWQKZDHJH-UHFFFAOYSA-N
MW297.33 g/mol
LogP3.40
Rot. Bonds3

About ethyl 6-(4-fluorophenyl)-3,4-dihydroisoquinoline-1-carboxylate

ethyl 6-(4-fluorophenyl)-3,4-dihydroisoquinoline-1-carboxylate (PubChem CID 122534532) has the molecular formula C18H16FNO2 and a molecular weight of 297.33 g/mol. Its IUPAC name is ethyl 6-(4-fluorophenyl)-3,4-dihydroisoquinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-fluorophenyl)-3,4-dihydroisoquinoline-1-carboxylate
PubChem CID122534532
Molecular FormulaC18H16FNO2
Molecular Weight297.33 g/mol
Exact Mass297.12
IUPAC Nameethyl 6-(4-fluorophenyl)-3,4-dihydroisoquinoline-1-carboxylate
SMILESCCOC(=O)C1=NCCc2cc(-c3ccc(F)cc3)ccc21
InChIInChI=1S/C18H16FNO2/c1-2-22-18(21)17-16-8-5-13(11-14(16)9-10-20-17)12-3-6-15(19)7-4-12/h3-8,11H,2,9-10H2,1H3
InChIKeyBCIODGWQKZDHJH-UHFFFAOYSA-N
XLogP3.40
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 53.40
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)-3,4-dihydroisoquinoline-1-carboxylate?
The IUPAC name of ethyl 6-(4-fluorophenyl)-3,4-dihydroisoquinoline-1-carboxylate (CID 122534532) is ethyl 6-(4-fluorophenyl)-3,4-dihydroisoquinoline-1-carboxylate.
What is the SMILES notation for ethyl 6-(4-fluorophenyl)-3,4-dihydroisoquinoline-1-carboxylate?
The canonical SMILES for ethyl 6-(4-fluorophenyl)-3,4-dihydroisoquinoline-1-carboxylate is CCOC(=O)C1=NCCc2cc(-c3ccc(F)cc3)ccc21.
What is the InChIKey of ethyl 6-(4-fluorophenyl)-3,4-dihydroisoquinoline-1-carboxylate?
The InChIKey is BCIODGWQKZDHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO2/c1-2-22-18(21)17-16-8-5-13(11-14(16)9-10-20-17)12-3-6-15(19)7-4-12/h3-8,11H,2,9-10H2,1H3.
What are the key properties of ethyl 6-(4-fluorophenyl)-3,4-dihydroisoquinoline-1-carboxylate?
ethyl 6-(4-fluorophenyl)-3,4-dihydroisoquinoline-1-carboxylate has a molecular weight of 297.33 g/mol, XLogP of 3.40, 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)-3,4-dihydroisoquinoline-1-carboxylate is sourced from PubChem (CID 122534532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).