7-(3-fluoro-1-piperidin-4-ylpropoxy)-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline

C25H33FN2O2 — CID 66884230

IUPAC7-(3-fluoro-1-piperidin-4-ylpropoxy)-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(C2CN(C)Cc3cc(OC(CCF)C4CCNCC4)ccc32)cc1
InChIInChI=1S/C25H33FN2O2/c1-28-16-20-15-22(30-25(9-12-26)19-10-13-27-14-11-19)7-8-23(20)24(17-28)18-3-5-21(29-2)6-4-18/h3-8,15,19,24-25,27H,9-14,16-17H2,1-2H3
InChIKeyFOBAQSZLVQMAFL-UHFFFAOYSA-N
MW412.55 g/mol
LogP4.38
Rot. Bonds7

About 7-(3-fluoro-1-piperidin-4-ylpropoxy)-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline

7-(3-fluoro-1-piperidin-4-ylpropoxy)-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 66884230) has the molecular formula C25H33FN2O2 and a molecular weight of 412.55 g/mol. Its IUPAC name is 7-(3-fluoro-1-piperidin-4-ylpropoxy)-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name7-(3-fluoro-1-piperidin-4-ylpropoxy)-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID66884230
Molecular FormulaC25H33FN2O2
Molecular Weight412.55 g/mol
Exact Mass412.25
IUPAC Name7-(3-fluoro-1-piperidin-4-ylpropoxy)-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(C2CN(C)Cc3cc(OC(CCF)C4CCNCC4)ccc32)cc1
InChIInChI=1S/C25H33FN2O2/c1-28-16-20-15-22(30-25(9-12-26)19-10-13-27-14-11-19)7-8-23(20)24(17-28)18-3-5-21(29-2)6-4-18/h3-8,15,19,24-25,27H,9-14,16-17H2,1-2H3
InChIKeyFOBAQSZLVQMAFL-UHFFFAOYSA-N
XLogP4.38
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.55
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(3-fluoro-1-piperidin-4-ylpropoxy)-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 7-(3-fluoro-1-piperidin-4-ylpropoxy)-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline (CID 66884230) is 7-(3-fluoro-1-piperidin-4-ylpropoxy)-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 7-(3-fluoro-1-piperidin-4-ylpropoxy)-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 7-(3-fluoro-1-piperidin-4-ylpropoxy)-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline is COc1ccc(C2CN(C)Cc3cc(OC(CCF)C4CCNCC4)ccc32)cc1.
What is the InChIKey of 7-(3-fluoro-1-piperidin-4-ylpropoxy)-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is FOBAQSZLVQMAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN2O2/c1-28-16-20-15-22(30-25(9-12-26)19-10-13-27-14-11-19)7-8-23(20)24(17-28)18-3-5-21(29-2)6-4-18/h3-8,15,19,24-25,27H,9-14,16-17H2,1-2H3.
What are the key properties of 7-(3-fluoro-1-piperidin-4-ylpropoxy)-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline?
7-(3-fluoro-1-piperidin-4-ylpropoxy)-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 412.55 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-fluoro-1-piperidin-4-ylpropoxy)-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 66884230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).