2-(3-fluorophenyl)-6-phenylmethoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline

C36H39FN2O2 — CID 23440842

IUPAC2-(3-fluorophenyl)-6-phenylmethoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESCC(Oc1ccc(CC2c3ccc(OCc4ccccc4)cc3CCN2c2cccc(F)c2)cc1)C1CCCCN1
InChIInChI=1S/C36H39FN2O2/c1-26(35-12-5-6-20-38-35)41-32-15-13-27(14-16-32)22-36-34-18-17-33(40-25-28-8-3-2-4-9-28)23-29(34)19-21-39(36)31-11-7-10-30(37)24-31/h2-4,7-11,13-18,23-24,26,35-36,38H,5-6,12,19-22,25H2,1H3
InChIKeyDKIOPSDNVHHYCO-UHFFFAOYSA-N
MW550.72 g/mol
LogP7.66
Rot. Bonds9

About 2-(3-fluorophenyl)-6-phenylmethoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline

2-(3-fluorophenyl)-6-phenylmethoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 23440842) has the molecular formula C36H39FN2O2 and a molecular weight of 550.72 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-6-phenylmethoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(3-fluorophenyl)-6-phenylmethoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID23440842
Molecular FormulaC36H39FN2O2
Molecular Weight550.72 g/mol
Exact Mass550.30
IUPAC Name2-(3-fluorophenyl)-6-phenylmethoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESCC(Oc1ccc(CC2c3ccc(OCc4ccccc4)cc3CCN2c2cccc(F)c2)cc1)C1CCCCN1
InChIInChI=1S/C36H39FN2O2/c1-26(35-12-5-6-20-38-35)41-32-15-13-27(14-16-32)22-36-34-18-17-33(40-25-28-8-3-2-4-9-28)23-29(34)19-21-39(36)31-11-7-10-30(37)24-31/h2-4,7-11,13-18,23-24,26,35-36,38H,5-6,12,19-22,25H2,1H3
InChIKeyDKIOPSDNVHHYCO-UHFFFAOYSA-N
XLogP7.66
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.72
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-6-phenylmethoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(3-fluorophenyl)-6-phenylmethoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline (CID 23440842) is 2-(3-fluorophenyl)-6-phenylmethoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(3-fluorophenyl)-6-phenylmethoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(3-fluorophenyl)-6-phenylmethoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline is CC(Oc1ccc(CC2c3ccc(OCc4ccccc4)cc3CCN2c2cccc(F)c2)cc1)C1CCCCN1.
What is the InChIKey of 2-(3-fluorophenyl)-6-phenylmethoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is DKIOPSDNVHHYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39FN2O2/c1-26(35-12-5-6-20-38-35)41-32-15-13-27(14-16-32)22-36-34-18-17-33(40-25-28-8-3-2-4-9-28)23-29(34)19-21-39(36)31-11-7-10-30(37)24-31/h2-4,7-11,13-18,23-24,26,35-36,38H,5-6,12,19-22,25H2,1H3.
What are the key properties of 2-(3-fluorophenyl)-6-phenylmethoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
2-(3-fluorophenyl)-6-phenylmethoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 550.72 g/mol, XLogP of 7.66, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-6-phenylmethoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 23440842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).