2-(4-fluorophenyl)-1-[2-[4-(1-piperidin-2-ylethoxy)phenyl]ethyl]-3,4-dihydro-1H-isoquinolin-6-ol

C30H35FN2O2 — CID 23440902

IUPAC2-(4-fluorophenyl)-1-[2-[4-(1-piperidin-2-ylethoxy)phenyl]ethyl]-3,4-dihydro-1H-isoquinolin-6-ol
SMILESCC(Oc1ccc(CCC2c3ccc(O)cc3CCN2c2ccc(F)cc2)cc1)C1CCCCN1
InChIInChI=1S/C30H35FN2O2/c1-21(29-4-2-3-18-32-29)35-27-13-5-22(6-14-27)7-16-30-28-15-12-26(34)20-23(28)17-19-33(30)25-10-8-24(31)9-11-25/h5-6,8-15,20-21,29-30,32,34H,2-4,7,16-19H2,1H3
InChIKeySYHFZLCRDNTTMG-UHFFFAOYSA-N
MW474.62 g/mol
LogP6.18
Rot. Bonds7

About 2-(4-fluorophenyl)-1-[2-[4-(1-piperidin-2-ylethoxy)phenyl]ethyl]-3,4-dihydro-1H-isoquinolin-6-ol

2-(4-fluorophenyl)-1-[2-[4-(1-piperidin-2-ylethoxy)phenyl]ethyl]-3,4-dihydro-1H-isoquinolin-6-ol (PubChem CID 23440902) has the molecular formula C30H35FN2O2 and a molecular weight of 474.62 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[2-[4-(1-piperidin-2-ylethoxy)phenyl]ethyl]-3,4-dihydro-1H-isoquinolin-6-ol.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-[2-[4-(1-piperidin-2-ylethoxy)phenyl]ethyl]-3,4-dihydro-1H-isoquinolin-6-ol
PubChem CID23440902
Molecular FormulaC30H35FN2O2
Molecular Weight474.62 g/mol
Exact Mass474.27
IUPAC Name2-(4-fluorophenyl)-1-[2-[4-(1-piperidin-2-ylethoxy)phenyl]ethyl]-3,4-dihydro-1H-isoquinolin-6-ol
SMILESCC(Oc1ccc(CCC2c3ccc(O)cc3CCN2c2ccc(F)cc2)cc1)C1CCCCN1
InChIInChI=1S/C30H35FN2O2/c1-21(29-4-2-3-18-32-29)35-27-13-5-22(6-14-27)7-16-30-28-15-12-26(34)20-23(28)17-19-33(30)25-10-8-24(31)9-11-25/h5-6,8-15,20-21,29-30,32,34H,2-4,7,16-19H2,1H3
InChIKeySYHFZLCRDNTTMG-UHFFFAOYSA-N
XLogP6.18
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.62
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[2-[4-(1-piperidin-2-ylethoxy)phenyl]ethyl]-3,4-dihydro-1H-isoquinolin-6-ol?
The IUPAC name of 2-(4-fluorophenyl)-1-[2-[4-(1-piperidin-2-ylethoxy)phenyl]ethyl]-3,4-dihydro-1H-isoquinolin-6-ol (CID 23440902) is 2-(4-fluorophenyl)-1-[2-[4-(1-piperidin-2-ylethoxy)phenyl]ethyl]-3,4-dihydro-1H-isoquinolin-6-ol.
What is the SMILES notation for 2-(4-fluorophenyl)-1-[2-[4-(1-piperidin-2-ylethoxy)phenyl]ethyl]-3,4-dihydro-1H-isoquinolin-6-ol?
The canonical SMILES for 2-(4-fluorophenyl)-1-[2-[4-(1-piperidin-2-ylethoxy)phenyl]ethyl]-3,4-dihydro-1H-isoquinolin-6-ol is CC(Oc1ccc(CCC2c3ccc(O)cc3CCN2c2ccc(F)cc2)cc1)C1CCCCN1.
What is the InChIKey of 2-(4-fluorophenyl)-1-[2-[4-(1-piperidin-2-ylethoxy)phenyl]ethyl]-3,4-dihydro-1H-isoquinolin-6-ol?
The InChIKey is SYHFZLCRDNTTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN2O2/c1-21(29-4-2-3-18-32-29)35-27-13-5-22(6-14-27)7-16-30-28-15-12-26(34)20-23(28)17-19-33(30)25-10-8-24(31)9-11-25/h5-6,8-15,20-21,29-30,32,34H,2-4,7,16-19H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-1-[2-[4-(1-piperidin-2-ylethoxy)phenyl]ethyl]-3,4-dihydro-1H-isoquinolin-6-ol?
2-(4-fluorophenyl)-1-[2-[4-(1-piperidin-2-ylethoxy)phenyl]ethyl]-3,4-dihydro-1H-isoquinolin-6-ol has a molecular weight of 474.62 g/mol, XLogP of 6.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-[2-[4-(1-piperidin-2-ylethoxy)phenyl]ethyl]-3,4-dihydro-1H-isoquinolin-6-ol is sourced from PubChem (CID 23440902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).