1-[[4-[6-(dimethylamino)-3-pyridinyl]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol

C29H28FN3O — CID 18186390

IUPAC1-[[4-[6-(dimethylamino)-3-pyridinyl]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol
SMILESCN(C)c1ccc(-c2ccc(CC3c4ccc(O)cc4CCN3c3ccc(F)cc3)cc2)cn1
InChIInChI=1S/C29H28FN3O/c1-32(2)29-14-7-23(19-31-29)21-5-3-20(4-6-21)17-28-27-13-12-26(34)18-22(27)15-16-33(28)25-10-8-24(30)9-11-25/h3-14,18-19,28,34H,15-17H2,1-2H3
InChIKeyGWBHTMUVLLGYBW-UHFFFAOYSA-N
MW453.56 g/mol
LogP6.01
Rot. Bonds5

About 1-[[4-[6-(dimethylamino)-3-pyridinyl]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol

1-[[4-[6-(dimethylamino)-3-pyridinyl]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol (PubChem CID 18186390) has the molecular formula C29H28FN3O and a molecular weight of 453.56 g/mol. Its IUPAC name is 1-[[4-[6-(dimethylamino)-3-pyridinyl]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol.

Molecular Properties

Compound Name1-[[4-[6-(dimethylamino)-3-pyridinyl]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol
PubChem CID18186390
Molecular FormulaC29H28FN3O
Molecular Weight453.56 g/mol
Exact Mass453.22
IUPAC Name1-[[4-[6-(dimethylamino)-3-pyridinyl]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol
SMILESCN(C)c1ccc(-c2ccc(CC3c4ccc(O)cc4CCN3c3ccc(F)cc3)cc2)cn1
InChIInChI=1S/C29H28FN3O/c1-32(2)29-14-7-23(19-31-29)21-5-3-20(4-6-21)17-28-27-13-12-26(34)18-22(27)15-16-33(28)25-10-8-24(30)9-11-25/h3-14,18-19,28,34H,15-17H2,1-2H3
InChIKeyGWBHTMUVLLGYBW-UHFFFAOYSA-N
XLogP6.01
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.56
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[6-(dimethylamino)-3-pyridinyl]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol?
The IUPAC name of 1-[[4-[6-(dimethylamino)-3-pyridinyl]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol (CID 18186390) is 1-[[4-[6-(dimethylamino)-3-pyridinyl]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol.
What is the SMILES notation for 1-[[4-[6-(dimethylamino)-3-pyridinyl]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol?
The canonical SMILES for 1-[[4-[6-(dimethylamino)-3-pyridinyl]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol is CN(C)c1ccc(-c2ccc(CC3c4ccc(O)cc4CCN3c3ccc(F)cc3)cc2)cn1.
What is the InChIKey of 1-[[4-[6-(dimethylamino)-3-pyridinyl]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol?
The InChIKey is GWBHTMUVLLGYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O/c1-32(2)29-14-7-23(19-31-29)21-5-3-20(4-6-21)17-28-27-13-12-26(34)18-22(27)15-16-33(28)25-10-8-24(30)9-11-25/h3-14,18-19,28,34H,15-17H2,1-2H3.
What are the key properties of 1-[[4-[6-(dimethylamino)-3-pyridinyl]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol?
1-[[4-[6-(dimethylamino)-3-pyridinyl]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol has a molecular weight of 453.56 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[6-(dimethylamino)-3-pyridinyl]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol is sourced from PubChem (CID 18186390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).