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

C25H32ClFN2O2 — CID 11539608

IUPAC4-(3-chloro-4-methoxyphenyl)-7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(F)CC4)ccc32)cc1Cl
InChIInChI=1S/C25H32ClFN2O2/c1-28-16-19-14-21(31-13-3-10-29-11-8-20(27)9-12-29)5-6-22(19)23(17-28)18-4-7-25(30-2)24(26)15-18/h4-7,14-15,20,23H,3,8-13,16-17H2,1-2H3
InChIKeyWWSHLNJFRHBFML-UHFFFAOYSA-N
MW446.99 g/mol
LogP5.13
Rot. Bonds7

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

4-(3-chloro-4-methoxyphenyl)-7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 11539608) has the molecular formula C25H32ClFN2O2 and a molecular weight of 446.99 g/mol. Its IUPAC name is 4-(3-chloro-4-methoxyphenyl)-7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name4-(3-chloro-4-methoxyphenyl)-7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID11539608
Molecular FormulaC25H32ClFN2O2
Molecular Weight446.99 g/mol
Exact Mass446.21
IUPAC Name4-(3-chloro-4-methoxyphenyl)-7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(F)CC4)ccc32)cc1Cl
InChIInChI=1S/C25H32ClFN2O2/c1-28-16-19-14-21(31-13-3-10-29-11-8-20(27)9-12-29)5-6-22(19)23(17-28)18-4-7-25(30-2)24(26)15-18/h4-7,14-15,20,23H,3,8-13,16-17H2,1-2H3
InChIKeyWWSHLNJFRHBFML-UHFFFAOYSA-N
XLogP5.13
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.99
LogP ≤ 55.13
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 4-(3-chloro-4-methoxyphenyl)-7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 4-(3-chloro-4-methoxyphenyl)-7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinoline (CID 11539608) is 4-(3-chloro-4-methoxyphenyl)-7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 4-(3-chloro-4-methoxyphenyl)-7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 4-(3-chloro-4-methoxyphenyl)-7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinoline is COc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(F)CC4)ccc32)cc1Cl.
What is the InChIKey of 4-(3-chloro-4-methoxyphenyl)-7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is WWSHLNJFRHBFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClFN2O2/c1-28-16-19-14-21(31-13-3-10-29-11-8-20(27)9-12-29)5-6-22(19)23(17-28)18-4-7-25(30-2)24(26)15-18/h4-7,14-15,20,23H,3,8-13,16-17H2,1-2H3.
What are the key properties of 4-(3-chloro-4-methoxyphenyl)-7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinoline?
4-(3-chloro-4-methoxyphenyl)-7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 446.99 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methoxyphenyl)-7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 11539608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).