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

C26H26FNO4 — CID 4105989

IUPAC[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone
SMILESCOc1cc2c(cc1OC)C(COc1ccc(F)cc1)N(C(=O)c1ccc(C)cc1)CC2
InChIInChI=1S/C26H26FNO4/c1-17-4-6-18(7-5-17)26(29)28-13-12-19-14-24(30-2)25(31-3)15-22(19)23(28)16-32-21-10-8-20(27)9-11-21/h4-11,14-15,23H,12-13,16H2,1-3H3
InChIKeyPNKOKKADGZFEAP-UHFFFAOYSA-N
MW435.50 g/mol
LogP4.97
Rot. Bonds6

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

[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone (PubChem CID 4105989) has the molecular formula C26H26FNO4 and a molecular weight of 435.50 g/mol. Its IUPAC name is [1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone
PubChem CID4105989
Molecular FormulaC26H26FNO4
Molecular Weight435.50 g/mol
Exact Mass435.18
IUPAC Name[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone
SMILESCOc1cc2c(cc1OC)C(COc1ccc(F)cc1)N(C(=O)c1ccc(C)cc1)CC2
InChIInChI=1S/C26H26FNO4/c1-17-4-6-18(7-5-17)26(29)28-13-12-19-14-24(30-2)25(31-3)15-22(19)23(28)16-32-21-10-8-20(27)9-11-21/h4-11,14-15,23H,12-13,16H2,1-3H3
InChIKeyPNKOKKADGZFEAP-UHFFFAOYSA-N
XLogP4.97
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 41048804
1-[(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one
CID 7096253
3-chloro-1-[(1S)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 7096255
[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-2-ylmethanone
CID 41048830
[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3-fluorophenyl)methanone
CID 3647250
7-[[6,7-dimethoxy-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
CID 4624334
(3,4-diethoxyphenyl)-[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 41048835
methyl 4-[[6,7-dimethoxy-2-(3-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 4101430
ethyl 4-[[(1S)-6,7-dimethoxy-2-(2-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 42126650
1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methoxyphenyl)ethanone
CID 4617263
ethyl 4-[[2-[2-(4-fluorophenyl)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 5129248
[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethoxyphenyl)methanone
CID 5057081

Frequently Asked Questions

What is the IUPAC name of [1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone?
The IUPAC name of [1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone (CID 4105989) is [1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone is COc1cc2c(cc1OC)C(COc1ccc(F)cc1)N(C(=O)c1ccc(C)cc1)CC2.
What is the InChIKey of [1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone?
The InChIKey is PNKOKKADGZFEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FNO4/c1-17-4-6-18(7-5-17)26(29)28-13-12-19-14-24(30-2)25(31-3)15-22(19)23(28)16-32-21-10-8-20(27)9-11-21/h4-11,14-15,23H,12-13,16H2,1-3H3.
What are the key properties of [1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone?
[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone has a molecular weight of 435.50 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 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]-(4-methylphenyl)methanone is sourced from PubChem (CID 4105989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).