2-(3-fluorophenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol

C28H31FN2O2 — CID 11015765

IUPAC2-(3-fluorophenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol
SMILESCC1(c2ccc(OCCN3CCCC3)cc2)c2ccc(O)cc2CCN1c1cccc(F)c1
InChIInChI=1S/C28H31FN2O2/c1-28(22-7-10-26(11-8-22)33-18-17-30-14-2-3-15-30)27-12-9-25(32)19-21(27)13-16-31(28)24-6-4-5-23(29)20-24/h4-12,19-20,32H,2-3,13-18H2,1H3
InChIKeyHNSLZGRIZCCKHZ-UHFFFAOYSA-N
MW446.57 g/mol
LogP5.33
Rot. Bonds6

About 2-(3-fluorophenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol

2-(3-fluorophenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol (PubChem CID 11015765) has the molecular formula C28H31FN2O2 and a molecular weight of 446.57 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol.

Molecular Properties

Compound Name2-(3-fluorophenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol
PubChem CID11015765
Molecular FormulaC28H31FN2O2
Molecular Weight446.57 g/mol
Exact Mass446.24
IUPAC Name2-(3-fluorophenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol
SMILESCC1(c2ccc(OCCN3CCCC3)cc2)c2ccc(O)cc2CCN1c1cccc(F)c1
InChIInChI=1S/C28H31FN2O2/c1-28(22-7-10-26(11-8-22)33-18-17-30-14-2-3-15-30)27-12-9-25(32)19-21(27)13-16-31(28)24-6-4-5-23(29)20-24/h4-12,19-20,32H,2-3,13-18H2,1H3
InChIKeyHNSLZGRIZCCKHZ-UHFFFAOYSA-N
XLogP5.33
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol?
The IUPAC name of 2-(3-fluorophenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol (CID 11015765) is 2-(3-fluorophenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol.
What is the SMILES notation for 2-(3-fluorophenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol?
The canonical SMILES for 2-(3-fluorophenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol is CC1(c2ccc(OCCN3CCCC3)cc2)c2ccc(O)cc2CCN1c1cccc(F)c1.
What is the InChIKey of 2-(3-fluorophenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol?
The InChIKey is HNSLZGRIZCCKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O2/c1-28(22-7-10-26(11-8-22)33-18-17-30-14-2-3-15-30)27-12-9-25(32)19-21(27)13-16-31(28)24-6-4-5-23(29)20-24/h4-12,19-20,32H,2-3,13-18H2,1H3.
What are the key properties of 2-(3-fluorophenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol?
2-(3-fluorophenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol has a molecular weight of 446.57 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol is sourced from PubChem (CID 11015765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).