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

C25H33FN2O2 — CID 11517190

IUPAC7-[3-(4-fluoropiperidin-1-yl)propoxy]-4-(3-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1cccc(C2CN(C)Cc3cc(OCCCN4CCC(F)CC4)ccc32)c1
InChIInChI=1S/C25H33FN2O2/c1-27-17-20-16-23(30-14-4-11-28-12-9-21(26)10-13-28)7-8-24(20)25(18-27)19-5-3-6-22(15-19)29-2/h3,5-8,15-16,21,25H,4,9-14,17-18H2,1-2H3
InChIKeyAJXWEERKJZAIJJ-UHFFFAOYSA-N
MW412.55 g/mol
LogP4.48
Rot. Bonds7

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

7-[3-(4-fluoropiperidin-1-yl)propoxy]-4-(3-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 11517190) has the molecular formula C25H33FN2O2 and a molecular weight of 412.55 g/mol. Its IUPAC name is 7-[3-(4-fluoropiperidin-1-yl)propoxy]-4-(3-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name7-[3-(4-fluoropiperidin-1-yl)propoxy]-4-(3-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID11517190
Molecular FormulaC25H33FN2O2
Molecular Weight412.55 g/mol
Exact Mass412.25
IUPAC Name7-[3-(4-fluoropiperidin-1-yl)propoxy]-4-(3-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1cccc(C2CN(C)Cc3cc(OCCCN4CCC(F)CC4)ccc32)c1
InChIInChI=1S/C25H33FN2O2/c1-27-17-20-16-23(30-14-4-11-28-12-9-21(26)10-13-28)7-8-24(20)25(18-27)19-5-3-6-22(15-19)29-2/h3,5-8,15-16,21,25H,4,9-14,17-18H2,1-2H3
InChIKeyAJXWEERKJZAIJJ-UHFFFAOYSA-N
XLogP4.48
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.55
LogP ≤ 54.48
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-(4-fluoropiperidin-1-yl)propoxy]-4-(3-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 7-[3-(4-fluoropiperidin-1-yl)propoxy]-4-(3-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline (CID 11517190) is 7-[3-(4-fluoropiperidin-1-yl)propoxy]-4-(3-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 7-[3-(4-fluoropiperidin-1-yl)propoxy]-4-(3-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 7-[3-(4-fluoropiperidin-1-yl)propoxy]-4-(3-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline is COc1cccc(C2CN(C)Cc3cc(OCCCN4CCC(F)CC4)ccc32)c1.
What is the InChIKey of 7-[3-(4-fluoropiperidin-1-yl)propoxy]-4-(3-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is AJXWEERKJZAIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN2O2/c1-27-17-20-16-23(30-14-4-11-28-12-9-21(26)10-13-28)7-8-24(20)25(18-27)19-5-3-6-22(15-19)29-2/h3,5-8,15-16,21,25H,4,9-14,17-18H2,1-2H3.
What are the key properties of 7-[3-(4-fluoropiperidin-1-yl)propoxy]-4-(3-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline?
7-[3-(4-fluoropiperidin-1-yl)propoxy]-4-(3-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 412.55 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(4-fluoropiperidin-1-yl)propoxy]-4-(3-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 11517190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).