2-benzyl-7-[3-(4-fluoropiperidin-1-yl)propoxy]-4-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline

C31H37FN2O2 — CID 57447788

IUPAC2-benzyl-7-[3-(4-fluoropiperidin-1-yl)propoxy]-4-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(C2CN(Cc3ccccc3)Cc3cc(OCCCN4CCC(F)CC4)ccc32)cc1
InChIInChI=1S/C31H37FN2O2/c1-35-28-10-8-25(9-11-28)31-23-34(21-24-6-3-2-4-7-24)22-26-20-29(12-13-30(26)31)36-19-5-16-33-17-14-27(32)15-18-33/h2-4,6-13,20,27,31H,5,14-19,21-23H2,1H3
InChIKeyJDTBFSBMAPXQRQ-UHFFFAOYSA-N
MW488.65 g/mol
LogP6.05
Rot. Bonds9

About 2-benzyl-7-[3-(4-fluoropiperidin-1-yl)propoxy]-4-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline

2-benzyl-7-[3-(4-fluoropiperidin-1-yl)propoxy]-4-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 57447788) has the molecular formula C31H37FN2O2 and a molecular weight of 488.65 g/mol. Its IUPAC name is 2-benzyl-7-[3-(4-fluoropiperidin-1-yl)propoxy]-4-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-benzyl-7-[3-(4-fluoropiperidin-1-yl)propoxy]-4-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline
PubChem CID57447788
Molecular FormulaC31H37FN2O2
Molecular Weight488.65 g/mol
Exact Mass488.28
IUPAC Name2-benzyl-7-[3-(4-fluoropiperidin-1-yl)propoxy]-4-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(C2CN(Cc3ccccc3)Cc3cc(OCCCN4CCC(F)CC4)ccc32)cc1
InChIInChI=1S/C31H37FN2O2/c1-35-28-10-8-25(9-11-28)31-23-34(21-24-6-3-2-4-7-24)22-26-20-29(12-13-30(26)31)36-19-5-16-33-17-14-27(32)15-18-33/h2-4,6-13,20,27,31H,5,14-19,21-23H2,1H3
InChIKeyJDTBFSBMAPXQRQ-UHFFFAOYSA-N
XLogP6.05
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.65
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-benzyl-7-[3-(4-fluoropiperidin-1-yl)propoxy]-4-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline with MolForge

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Related Compounds

4-[7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenethiol
CID 143247921
8-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 11597632
4-(4-methoxyphenyl)-2-methyl-7-[3-[3-(trifluoromethyl)piperidin-1-yl]propoxy]-3,4-dihydro-1H-isoquinoline
CID 11669833
7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-4-(6-pyrazol-1-yl-3-pyridinyl)-3,4-dihydro-1H-isoquinoline
CID 57447828
4-[3-[[4-(3,4-dichlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]morpholine
CID 11561136
2-[1-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperidin-2-yl]ethanol
CID 11683599
3-[[4-(4-methoxyphenyl)-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propan-1-ol
CID 66898017
1-[3-(3-methoxyphenoxy)propyl]piperidin-4-amine
CID 28802855
7-[3-(azetidin-1-yl)propoxy]-4-(4-methoxyphenyl)-2,6-dimethyl-3,4-dihydro-1H-isoquinoline
CID 70807228
(3R,4R)-1-benzyl-4-(4-methoxyphenyl)piperidin-3-ol
CID 118207526
N-ethyl-N-(2-methoxyethyl)-3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propan-1-amine
CID 11567790
1-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-3-piperidin-1-ylpropan-2-ol
CID 57447785

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7-[3-(4-fluoropiperidin-1-yl)propoxy]-4-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-benzyl-7-[3-(4-fluoropiperidin-1-yl)propoxy]-4-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline (CID 57447788) is 2-benzyl-7-[3-(4-fluoropiperidin-1-yl)propoxy]-4-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-benzyl-7-[3-(4-fluoropiperidin-1-yl)propoxy]-4-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-benzyl-7-[3-(4-fluoropiperidin-1-yl)propoxy]-4-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline is COc1ccc(C2CN(Cc3ccccc3)Cc3cc(OCCCN4CCC(F)CC4)ccc32)cc1.
What is the InChIKey of 2-benzyl-7-[3-(4-fluoropiperidin-1-yl)propoxy]-4-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is JDTBFSBMAPXQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN2O2/c1-35-28-10-8-25(9-11-28)31-23-34(21-24-6-3-2-4-7-24)22-26-20-29(12-13-30(26)31)36-19-5-16-33-17-14-27(32)15-18-33/h2-4,6-13,20,27,31H,5,14-19,21-23H2,1H3.
What are the key properties of 2-benzyl-7-[3-(4-fluoropiperidin-1-yl)propoxy]-4-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline?
2-benzyl-7-[3-(4-fluoropiperidin-1-yl)propoxy]-4-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 488.65 g/mol, XLogP of 6.05, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-7-[3-(4-fluoropiperidin-1-yl)propoxy]-4-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 57447788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).