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

C25H31F3N2O2 — CID 11690910

IUPAC4-[4-(difluoromethoxy)phenyl]-7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCN1Cc2cc(OCCCN3CCC(F)CC3)ccc2C(c2ccc(OC(F)F)cc2)C1
InChIInChI=1S/C25H31F3N2O2/c1-29-16-19-15-22(31-14-2-11-30-12-9-20(26)10-13-30)7-8-23(19)24(17-29)18-3-5-21(6-4-18)32-25(27)28/h3-8,15,20,24-25H,2,9-14,16-17H2,1H3
InChIKeyLGUCWRBFHWJFMF-UHFFFAOYSA-N
MW448.53 g/mol
LogP5.07
Rot. Bonds8

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

4-[4-(difluoromethoxy)phenyl]-7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 11690910) has the molecular formula C25H31F3N2O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 4-[4-(difluoromethoxy)phenyl]-7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name4-[4-(difluoromethoxy)phenyl]-7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID11690910
Molecular FormulaC25H31F3N2O2
Molecular Weight448.53 g/mol
Exact Mass448.23
IUPAC Name4-[4-(difluoromethoxy)phenyl]-7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCN1Cc2cc(OCCCN3CCC(F)CC3)ccc2C(c2ccc(OC(F)F)cc2)C1
InChIInChI=1S/C25H31F3N2O2/c1-29-16-19-15-22(31-14-2-11-30-12-9-20(26)10-13-30)7-8-23(19)24(17-29)18-3-5-21(6-4-18)32-25(27)28/h3-8,15,20,24-25H,2,9-14,16-17H2,1H3
InChIKeyLGUCWRBFHWJFMF-UHFFFAOYSA-N
XLogP5.07
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.53
LogP ≤ 55.07
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-[4-(difluoromethoxy)phenyl]-7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 4-[4-(difluoromethoxy)phenyl]-7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinoline (CID 11690910) is 4-[4-(difluoromethoxy)phenyl]-7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 4-[4-(difluoromethoxy)phenyl]-7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 4-[4-(difluoromethoxy)phenyl]-7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinoline is CN1Cc2cc(OCCCN3CCC(F)CC3)ccc2C(c2ccc(OC(F)F)cc2)C1.
What is the InChIKey of 4-[4-(difluoromethoxy)phenyl]-7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is LGUCWRBFHWJFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N2O2/c1-29-16-19-15-22(31-14-2-11-30-12-9-20(26)10-13-30)7-8-23(19)24(17-29)18-3-5-21(6-4-18)32-25(27)28/h3-8,15,20,24-25H,2,9-14,16-17H2,1H3.
What are the key properties of 4-[4-(difluoromethoxy)phenyl]-7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinoline?
4-[4-(difluoromethoxy)phenyl]-7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 448.53 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethoxy)phenyl]-7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 11690910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).