[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(furan-2-yl)methanone

C23H22FNO5 — CID 3239157

IUPAC[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(furan-2-yl)methanone
SMILESCOc1cc2c(cc1OC)C(COc1ccc(F)cc1)N(C(=O)c1ccco1)CC2
InChIInChI=1S/C23H22FNO5/c1-27-21-12-15-9-10-25(23(26)20-4-3-11-29-20)19(18(15)13-22(21)28-2)14-30-17-7-5-16(24)6-8-17/h3-8,11-13,19H,9-10,14H2,1-2H3
InChIKeyGBDGUJHKJKZIJE-UHFFFAOYSA-N
MW411.43 g/mol
LogP4.25
Rot. Bonds6

About [1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(furan-2-yl)methanone

[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(furan-2-yl)methanone (PubChem CID 3239157) has the molecular formula C23H22FNO5 and a molecular weight of 411.43 g/mol. Its IUPAC name is [1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(furan-2-yl)methanone
PubChem CID3239157
Molecular FormulaC23H22FNO5
Molecular Weight411.43 g/mol
Exact Mass411.15
IUPAC Name[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(furan-2-yl)methanone
SMILESCOc1cc2c(cc1OC)C(COc1ccc(F)cc1)N(C(=O)c1ccco1)CC2
InChIInChI=1S/C23H22FNO5/c1-27-21-12-15-9-10-25(23(26)20-4-3-11-29-20)19(18(15)13-22(21)28-2)14-30-17-7-5-16(24)6-8-17/h3-8,11-13,19H,9-10,14H2,1-2H3
InChIKeyGBDGUJHKJKZIJE-UHFFFAOYSA-N
XLogP4.25
TPSA61.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(furan-2-yl)methanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(furan-2-yl)methanone?
The IUPAC name of [1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(furan-2-yl)methanone (CID 3239157) is [1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(furan-2-yl)methanone?
The canonical SMILES for [1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(furan-2-yl)methanone is COc1cc2c(cc1OC)C(COc1ccc(F)cc1)N(C(=O)c1ccco1)CC2.
What is the InChIKey of [1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(furan-2-yl)methanone?
The InChIKey is GBDGUJHKJKZIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO5/c1-27-21-12-15-9-10-25(23(26)20-4-3-11-29-20)19(18(15)13-22(21)28-2)14-30-17-7-5-16(24)6-8-17/h3-8,11-13,19H,9-10,14H2,1-2H3.
What are the key properties of [1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(furan-2-yl)methanone?
[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(furan-2-yl)methanone has a molecular weight of 411.43 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 3239157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).