3-(2-chlorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,6-dihydro-2H-1,2,4-oxadiazine

C19H20ClN3O — CID 13340917

IUPAC3-(2-chlorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,6-dihydro-2H-1,2,4-oxadiazine
SMILESClc1ccccc1C1=NCC(CN2CCc3ccccc3C2)ON1
InChIInChI=1S/C19H20ClN3O/c20-18-8-4-3-7-17(18)19-21-11-16(24-22-19)13-23-10-9-14-5-1-2-6-15(14)12-23/h1-8,16H,9-13H2,(H,21,22)
InChIKeyIUMYDNBVEHDUBI-UHFFFAOYSA-N
MW341.84 g/mol
LogP3.05
Rot. Bonds3

About 3-(2-chlorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,6-dihydro-2H-1,2,4-oxadiazine

3-(2-chlorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,6-dihydro-2H-1,2,4-oxadiazine (PubChem CID 13340917) has the molecular formula C19H20ClN3O and a molecular weight of 341.84 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,6-dihydro-2H-1,2,4-oxadiazine.

Molecular Properties

Compound Name3-(2-chlorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,6-dihydro-2H-1,2,4-oxadiazine
PubChem CID13340917
Molecular FormulaC19H20ClN3O
Molecular Weight341.84 g/mol
Exact Mass341.13
IUPAC Name3-(2-chlorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,6-dihydro-2H-1,2,4-oxadiazine
SMILESClc1ccccc1C1=NCC(CN2CCc3ccccc3C2)ON1
InChIInChI=1S/C19H20ClN3O/c20-18-8-4-3-7-17(18)19-21-11-16(24-22-19)13-23-10-9-14-5-1-2-6-15(14)12-23/h1-8,16H,9-13H2,(H,21,22)
InChIKeyIUMYDNBVEHDUBI-UHFFFAOYSA-N
XLogP3.05
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,6-dihydro-2H-1,2,4-oxadiazine?
The IUPAC name of 3-(2-chlorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,6-dihydro-2H-1,2,4-oxadiazine (CID 13340917) is 3-(2-chlorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,6-dihydro-2H-1,2,4-oxadiazine.
What is the SMILES notation for 3-(2-chlorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,6-dihydro-2H-1,2,4-oxadiazine?
The canonical SMILES for 3-(2-chlorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,6-dihydro-2H-1,2,4-oxadiazine is Clc1ccccc1C1=NCC(CN2CCc3ccccc3C2)ON1.
What is the InChIKey of 3-(2-chlorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,6-dihydro-2H-1,2,4-oxadiazine?
The InChIKey is IUMYDNBVEHDUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O/c20-18-8-4-3-7-17(18)19-21-11-16(24-22-19)13-23-10-9-14-5-1-2-6-15(14)12-23/h1-8,16H,9-13H2,(H,21,22).
What are the key properties of 3-(2-chlorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,6-dihydro-2H-1,2,4-oxadiazine?
3-(2-chlorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,6-dihydro-2H-1,2,4-oxadiazine has a molecular weight of 341.84 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,6-dihydro-2H-1,2,4-oxadiazine is sourced from PubChem (CID 13340917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).