(1S,5R)-1-(4-fluorophenyl)-5-(isoquinolin-6-ylmethylamino)hexan-1-ol

C22H25FN2O — CID 157353880

IUPAC(1S,5R)-1-(4-fluorophenyl)-5-(isoquinolin-6-ylmethylamino)hexan-1-ol
SMILESC[C@H](CCC[C@H](O)c1ccc(F)cc1)NCc1ccc2cnccc2c1
InChIInChI=1S/C22H25FN2O/c1-16(3-2-4-22(26)18-7-9-21(23)10-8-18)25-14-17-5-6-20-15-24-12-11-19(20)13-17/h5-13,15-16,22,25-26H,2-4,14H2,1H3/t16-,22+/m1/s1
InChIKeyBHVSPOHFSYBFMO-ZHRRBRCNSA-N
MW352.45 g/mol
LogP4.76
Rot. Bonds8

About (1S,5R)-1-(4-fluorophenyl)-5-(isoquinolin-6-ylmethylamino)hexan-1-ol

(1S,5R)-1-(4-fluorophenyl)-5-(isoquinolin-6-ylmethylamino)hexan-1-ol (PubChem CID 157353880) has the molecular formula C22H25FN2O and a molecular weight of 352.45 g/mol. Its IUPAC name is (1S,5R)-1-(4-fluorophenyl)-5-(isoquinolin-6-ylmethylamino)hexan-1-ol.

Molecular Properties

Compound Name(1S,5R)-1-(4-fluorophenyl)-5-(isoquinolin-6-ylmethylamino)hexan-1-ol
PubChem CID157353880
Molecular FormulaC22H25FN2O
Molecular Weight352.45 g/mol
Exact Mass352.20
IUPAC Name(1S,5R)-1-(4-fluorophenyl)-5-(isoquinolin-6-ylmethylamino)hexan-1-ol
SMILESC[C@H](CCC[C@H](O)c1ccc(F)cc1)NCc1ccc2cnccc2c1
InChIInChI=1S/C22H25FN2O/c1-16(3-2-4-22(26)18-7-9-21(23)10-8-18)25-14-17-5-6-20-15-24-12-11-19(20)13-17/h5-13,15-16,22,25-26H,2-4,14H2,1H3/t16-,22+/m1/s1
InChIKeyBHVSPOHFSYBFMO-ZHRRBRCNSA-N
XLogP4.76
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,6R)-6-(isoquinolin-6-ylmethylamino)-1-phenylheptan-1-ol;hydrochloride
CID 158232462
N-(isoquinolin-6-ylmethyl)heptan-2-amine
CID 107037843
(2R)-N-(isoquinolin-6-ylmethyl)nonan-2-amine
CID 160577126
(2R)-6-(3-fluorophenyl)-N-(isoquinolin-6-ylmethyl)hexan-2-amine;hydrochloride
CID 159382135
(2R)-6-[4-(2-aminoethyl)phenyl]-N-(isoquinolin-6-ylmethyl)hexan-2-amine
CID 158414323
(2R)-N-(isoquinolin-6-ylmethyl)-6-(4-phenylphenyl)hexan-2-amine
CID 159200928
(2R)-N-(isoquinolin-6-ylmethyl)-6-(1,2-thiazol-3-yl)hexan-2-amine
CID 157247655
(2R)-N-(isoquinolin-6-ylmethyl)-6-thiophen-3-ylhexan-2-amine
CID 159499848
(6R)-2-(1H-indazol-5-yl)-6-(isoquinolin-6-ylmethylamino)heptan-2-ol
CID 161001585
(2S,5R)-2-benzyl-5-(isoquinolin-6-ylmethylamino)hexanoic acid
CID 158703446
(5R)-2-benzyl-5-(isoquinolin-6-ylmethylamino)hexanoic acid;methane
CID 159572075
methyl (2S)-2-(isoquinolin-6-ylmethylamino)propanoate
CID 107037943

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-1-(4-fluorophenyl)-5-(isoquinolin-6-ylmethylamino)hexan-1-ol?
The IUPAC name of (1S,5R)-1-(4-fluorophenyl)-5-(isoquinolin-6-ylmethylamino)hexan-1-ol (CID 157353880) is (1S,5R)-1-(4-fluorophenyl)-5-(isoquinolin-6-ylmethylamino)hexan-1-ol.
What is the SMILES notation for (1S,5R)-1-(4-fluorophenyl)-5-(isoquinolin-6-ylmethylamino)hexan-1-ol?
The canonical SMILES for (1S,5R)-1-(4-fluorophenyl)-5-(isoquinolin-6-ylmethylamino)hexan-1-ol is C[C@H](CCC[C@H](O)c1ccc(F)cc1)NCc1ccc2cnccc2c1.
What is the InChIKey of (1S,5R)-1-(4-fluorophenyl)-5-(isoquinolin-6-ylmethylamino)hexan-1-ol?
The InChIKey is BHVSPOHFSYBFMO-ZHRRBRCNSA-N. The full InChI is InChI=1S/C22H25FN2O/c1-16(3-2-4-22(26)18-7-9-21(23)10-8-18)25-14-17-5-6-20-15-24-12-11-19(20)13-17/h5-13,15-16,22,25-26H,2-4,14H2,1H3/t16-,22+/m1/s1.
What are the key properties of (1S,5R)-1-(4-fluorophenyl)-5-(isoquinolin-6-ylmethylamino)hexan-1-ol?
(1S,5R)-1-(4-fluorophenyl)-5-(isoquinolin-6-ylmethylamino)hexan-1-ol has a molecular weight of 352.45 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-1-(4-fluorophenyl)-5-(isoquinolin-6-ylmethylamino)hexan-1-ol is sourced from PubChem (CID 157353880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).