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

C25H32F2N2O2 — CID 11633374

IUPAC7-[3-(3,3-difluoropiperidin-1-yl)propoxy]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(C2CN(C)Cc3cc(OCCCN4CCCC(F)(F)C4)ccc32)cc1
InChIInChI=1S/C25H32F2N2O2/c1-28-16-20-15-22(31-14-4-13-29-12-3-11-25(26,27)18-29)9-10-23(20)24(17-28)19-5-7-21(30-2)8-6-19/h5-10,15,24H,3-4,11-14,16-18H2,1-2H3
InChIKeyDGCHOADTPWCGNV-UHFFFAOYSA-N
MW430.54 g/mol
LogP4.77
Rot. Bonds7

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

7-[3-(3,3-difluoropiperidin-1-yl)propoxy]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 11633374) has the molecular formula C25H32F2N2O2 and a molecular weight of 430.54 g/mol. Its IUPAC name is 7-[3-(3,3-difluoropiperidin-1-yl)propoxy]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name7-[3-(3,3-difluoropiperidin-1-yl)propoxy]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID11633374
Molecular FormulaC25H32F2N2O2
Molecular Weight430.54 g/mol
Exact Mass430.24
IUPAC Name7-[3-(3,3-difluoropiperidin-1-yl)propoxy]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(C2CN(C)Cc3cc(OCCCN4CCCC(F)(F)C4)ccc32)cc1
InChIInChI=1S/C25H32F2N2O2/c1-28-16-20-15-22(31-14-4-13-29-12-3-11-25(26,27)18-29)9-10-23(20)24(17-28)19-5-7-21(30-2)8-6-19/h5-10,15,24H,3-4,11-14,16-18H2,1-2H3
InChIKeyDGCHOADTPWCGNV-UHFFFAOYSA-N
XLogP4.77
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(3,3-difluoropiperidin-1-yl)propoxy]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 7-[3-(3,3-difluoropiperidin-1-yl)propoxy]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline (CID 11633374) is 7-[3-(3,3-difluoropiperidin-1-yl)propoxy]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 7-[3-(3,3-difluoropiperidin-1-yl)propoxy]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 7-[3-(3,3-difluoropiperidin-1-yl)propoxy]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline is COc1ccc(C2CN(C)Cc3cc(OCCCN4CCCC(F)(F)C4)ccc32)cc1.
What is the InChIKey of 7-[3-(3,3-difluoropiperidin-1-yl)propoxy]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is DGCHOADTPWCGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N2O2/c1-28-16-20-15-22(31-14-4-13-29-12-3-11-25(26,27)18-29)9-10-23(20)24(17-28)19-5-7-21(30-2)8-6-19/h5-10,15,24H,3-4,11-14,16-18H2,1-2H3.
What are the key properties of 7-[3-(3,3-difluoropiperidin-1-yl)propoxy]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline?
7-[3-(3,3-difluoropiperidin-1-yl)propoxy]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 430.54 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(3,3-difluoropiperidin-1-yl)propoxy]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 11633374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).