7-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline

C24H30F2N2O — CID 70807260

IUPAC7-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(C2CN(C)Cc3cc(CCN4CCC(F)(F)CC4)ccc32)cc1
InChIInChI=1S/C24H30F2N2O/c1-27-16-20-15-18(9-12-28-13-10-24(25,26)11-14-28)3-8-22(20)23(17-27)19-4-6-21(29-2)7-5-19/h3-8,15,23H,9-14,16-17H2,1-2H3
InChIKeySMSFNBAKYDAJFK-UHFFFAOYSA-N
MW400.51 g/mol
LogP4.55
Rot. Bonds5

About 7-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline

7-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 70807260) has the molecular formula C24H30F2N2O and a molecular weight of 400.51 g/mol. Its IUPAC name is 7-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name7-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID70807260
Molecular FormulaC24H30F2N2O
Molecular Weight400.51 g/mol
Exact Mass400.23
IUPAC Name7-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(C2CN(C)Cc3cc(CCN4CCC(F)(F)CC4)ccc32)cc1
InChIInChI=1S/C24H30F2N2O/c1-27-16-20-15-18(9-12-28-13-10-24(25,26)11-14-28)3-8-22(20)23(17-27)19-4-6-21(29-2)7-5-19/h3-8,15,23H,9-14,16-17H2,1-2H3
InChIKeySMSFNBAKYDAJFK-UHFFFAOYSA-N
XLogP4.55
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 7-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline (CID 70807260) is 7-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 7-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 7-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline is COc1ccc(C2CN(C)Cc3cc(CCN4CCC(F)(F)CC4)ccc32)cc1.
What is the InChIKey of 7-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is SMSFNBAKYDAJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N2O/c1-27-16-20-15-18(9-12-28-13-10-24(25,26)11-14-28)3-8-22(20)23(17-27)19-4-6-21(29-2)7-5-19/h3-8,15,23H,9-14,16-17H2,1-2H3.
What are the key properties of 7-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline?
7-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 400.51 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 70807260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).