(4R)-2-benzyl-8-chloro-4-ethenyl-3,4-dihydro-1H-isoquinolin-7-ol

C18H18ClNO — CID 135066727

IUPAC(4R)-2-benzyl-8-chloro-4-ethenyl-3,4-dihydro-1H-isoquinolin-7-ol
SMILESC=C[C@H]1CN(Cc2ccccc2)Cc2c1ccc(O)c2Cl
InChIInChI=1S/C18H18ClNO/c1-2-14-11-20(10-13-6-4-3-5-7-13)12-16-15(14)8-9-17(21)18(16)19/h2-9,14,21H,1,10-12H2/t14-/m0/s1
InChIKeyJCANOZUPEMVCIK-AWEZNQCLSA-N
MW299.80 g/mol
LogP4.33
Rot. Bonds3

About (4R)-2-benzyl-8-chloro-4-ethenyl-3,4-dihydro-1H-isoquinolin-7-ol

(4R)-2-benzyl-8-chloro-4-ethenyl-3,4-dihydro-1H-isoquinolin-7-ol (PubChem CID 135066727) has the molecular formula C18H18ClNO and a molecular weight of 299.80 g/mol. Its IUPAC name is (4R)-2-benzyl-8-chloro-4-ethenyl-3,4-dihydro-1H-isoquinolin-7-ol.

Molecular Properties

Compound Name(4R)-2-benzyl-8-chloro-4-ethenyl-3,4-dihydro-1H-isoquinolin-7-ol
PubChem CID135066727
Molecular FormulaC18H18ClNO
Molecular Weight299.80 g/mol
Exact Mass299.11
IUPAC Name(4R)-2-benzyl-8-chloro-4-ethenyl-3,4-dihydro-1H-isoquinolin-7-ol
SMILESC=C[C@H]1CN(Cc2ccccc2)Cc2c1ccc(O)c2Cl
InChIInChI=1S/C18H18ClNO/c1-2-14-11-20(10-13-6-4-3-5-7-13)12-16-15(14)8-9-17(21)18(16)19/h2-9,14,21H,1,10-12H2/t14-/m0/s1
InChIKeyJCANOZUPEMVCIK-AWEZNQCLSA-N
XLogP4.33
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

10-benzyl-5-chloro-12-ethenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene
CID 102200847
(4R)-2-benzyl-6-chloro-4-ethenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 11674200
(7S)-5-benzyl-2-(4-chlorophenyl)-7-ethenyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine
CID 135067343
(4R)-2-benzyl-7-chloro-4-ethenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 71745210
2-[(3S,4R)-1-benzyl-4-(2-hydroxyphenyl)pyrrolidin-3-yl]phenol
CID 70345589
1-benzylazepane-3,4,5,6-tetrol
CID 18417354
(3S,4R,5R,6S)-1-benzylazepane-3,4,5,6-tetrol
CID 10824756
(4S)-2-benzyl-4-fluoro-3,4-dihydro-1H-isoquinoline
CID 7202580
2-[1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-4-chlorophenol
CID 19694418
[(3S,5S)-5-benzoyl-1-benzyl-4-phenylpiperidin-3-yl]-phenylmethanone
CID 40951113
1-benzyl-4-(4-hydroxyphenyl)piperidine-3,5-diol
CID 22127210
2,4-dibenzyl-3,4-dihydro-1H-isoquinoline
CID 135053737

Frequently Asked Questions

What is the IUPAC name of (4R)-2-benzyl-8-chloro-4-ethenyl-3,4-dihydro-1H-isoquinolin-7-ol?
The IUPAC name of (4R)-2-benzyl-8-chloro-4-ethenyl-3,4-dihydro-1H-isoquinolin-7-ol (CID 135066727) is (4R)-2-benzyl-8-chloro-4-ethenyl-3,4-dihydro-1H-isoquinolin-7-ol.
What is the SMILES notation for (4R)-2-benzyl-8-chloro-4-ethenyl-3,4-dihydro-1H-isoquinolin-7-ol?
The canonical SMILES for (4R)-2-benzyl-8-chloro-4-ethenyl-3,4-dihydro-1H-isoquinolin-7-ol is C=C[C@H]1CN(Cc2ccccc2)Cc2c1ccc(O)c2Cl.
What is the InChIKey of (4R)-2-benzyl-8-chloro-4-ethenyl-3,4-dihydro-1H-isoquinolin-7-ol?
The InChIKey is JCANOZUPEMVCIK-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H18ClNO/c1-2-14-11-20(10-13-6-4-3-5-7-13)12-16-15(14)8-9-17(21)18(16)19/h2-9,14,21H,1,10-12H2/t14-/m0/s1.
What are the key properties of (4R)-2-benzyl-8-chloro-4-ethenyl-3,4-dihydro-1H-isoquinolin-7-ol?
(4R)-2-benzyl-8-chloro-4-ethenyl-3,4-dihydro-1H-isoquinolin-7-ol has a molecular weight of 299.80 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-benzyl-8-chloro-4-ethenyl-3,4-dihydro-1H-isoquinolin-7-ol is sourced from PubChem (CID 135066727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).