6,7-diethoxy-1-(4-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline

C19H22FNO2 — CID 3519554

IUPAC6,7-diethoxy-1-(4-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline
SMILESCCOc1cc2c(cc1OCC)C(c1ccc(F)cc1)NCC2
InChIInChI=1S/C19H22FNO2/c1-3-22-17-11-14-9-10-21-19(13-5-7-15(20)8-6-13)16(14)12-18(17)23-4-2/h5-8,11-12,19,21H,3-4,9-10H2,1-2H3
InChIKeyOZUNBSWLBHFONJ-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.86
Rot. Bonds5

About 6,7-diethoxy-1-(4-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline

6,7-diethoxy-1-(4-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline (PubChem CID 3519554) has the molecular formula C19H22FNO2 and a molecular weight of 315.39 g/mol. Its IUPAC name is 6,7-diethoxy-1-(4-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name6,7-diethoxy-1-(4-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline
PubChem CID3519554
Molecular FormulaC19H22FNO2
Molecular Weight315.39 g/mol
Exact Mass315.16
IUPAC Name6,7-diethoxy-1-(4-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline
SMILESCCOc1cc2c(cc1OCC)C(c1ccc(F)cc1)NCC2
InChIInChI=1S/C19H22FNO2/c1-3-22-17-11-14-9-10-21-19(13-5-7-15(20)8-6-13)16(14)12-18(17)23-4-2/h5-8,11-12,19,21H,3-4,9-10H2,1-2H3
InChIKeyOZUNBSWLBHFONJ-UHFFFAOYSA-N
XLogP3.86
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,7-diethoxy-1-(4-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 6,7-diethoxy-1-(4-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline (CID 3519554) is 6,7-diethoxy-1-(4-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 6,7-diethoxy-1-(4-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 6,7-diethoxy-1-(4-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline is CCOc1cc2c(cc1OCC)C(c1ccc(F)cc1)NCC2.
What is the InChIKey of 6,7-diethoxy-1-(4-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is OZUNBSWLBHFONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO2/c1-3-22-17-11-14-9-10-21-19(13-5-7-15(20)8-6-13)16(14)12-18(17)23-4-2/h5-8,11-12,19,21H,3-4,9-10H2,1-2H3.
What are the key properties of 6,7-diethoxy-1-(4-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline?
6,7-diethoxy-1-(4-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 315.39 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diethoxy-1-(4-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 3519554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).