bis(3-(4-chlorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5,6-dihydro-1,2,4-oxadiazine);hydrate

C38H42Cl2N6O3 — CID 70560706

IUPACbis(3-(4-chlorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5,6-dihydro-1,2,4-oxadiazine);hydrate
SMILESCN1CC(N2CCc3ccccc3C2)ON=C1c1ccc(Cl)cc1.CN1CC(N2CCc3ccccc3C2)ON=C1c1ccc(Cl)cc1.O
InChIInChI=1S/2C19H20ClN3O.H2O/c2*1-22-13-18(23-11-10-14-4-2-3-5-16(14)12-23)24-21-19(22)15-6-8-17(20)9-7-15;/h2*2-9,18H,10-13H2,1H3;1H2
InChIKeyVLHBUPLQHMYZSS-UHFFFAOYSA-N
MW701.70 g/mol
LogP5.87
Rot. Bonds4

About bis(3-(4-chlorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5,6-dihydro-1,2,4-oxadiazine);hydrate

bis(3-(4-chlorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5,6-dihydro-1,2,4-oxadiazine);hydrate (PubChem CID 70560706) has the molecular formula C38H42Cl2N6O3 and a molecular weight of 701.70 g/mol. Its IUPAC name is bis(3-(4-chlorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5,6-dihydro-1,2,4-oxadiazine);hydrate.

Molecular Properties

Compound Namebis(3-(4-chlorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5,6-dihydro-1,2,4-oxadiazine);hydrate
PubChem CID70560706
Molecular FormulaC38H42Cl2N6O3
Molecular Weight701.70 g/mol
Exact Mass700.27
IUPAC Namebis(3-(4-chlorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5,6-dihydro-1,2,4-oxadiazine);hydrate
SMILESCN1CC(N2CCc3ccccc3C2)ON=C1c1ccc(Cl)cc1.CN1CC(N2CCc3ccccc3C2)ON=C1c1ccc(Cl)cc1.O
InChIInChI=1S/2C19H20ClN3O.H2O/c2*1-22-13-18(23-11-10-14-4-2-3-5-16(14)12-23)24-21-19(22)15-6-8-17(20)9-7-15;/h2*2-9,18H,10-13H2,1H3;1H2
InChIKeyVLHBUPLQHMYZSS-UHFFFAOYSA-N
XLogP5.87
TPSA87.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.70
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of bis(3-(4-chlorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5,6-dihydro-1,2,4-oxadiazine);hydrate?
The IUPAC name of bis(3-(4-chlorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5,6-dihydro-1,2,4-oxadiazine);hydrate (CID 70560706) is bis(3-(4-chlorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5,6-dihydro-1,2,4-oxadiazine);hydrate.
What is the SMILES notation for bis(3-(4-chlorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5,6-dihydro-1,2,4-oxadiazine);hydrate?
The canonical SMILES for bis(3-(4-chlorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5,6-dihydro-1,2,4-oxadiazine);hydrate is CN1CC(N2CCc3ccccc3C2)ON=C1c1ccc(Cl)cc1.CN1CC(N2CCc3ccccc3C2)ON=C1c1ccc(Cl)cc1.O.
What is the InChIKey of bis(3-(4-chlorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5,6-dihydro-1,2,4-oxadiazine);hydrate?
The InChIKey is VLHBUPLQHMYZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H20ClN3O.H2O/c2*1-22-13-18(23-11-10-14-4-2-3-5-16(14)12-23)24-21-19(22)15-6-8-17(20)9-7-15;/h2*2-9,18H,10-13H2,1H3;1H2.
What are the key properties of bis(3-(4-chlorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5,6-dihydro-1,2,4-oxadiazine);hydrate?
bis(3-(4-chlorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5,6-dihydro-1,2,4-oxadiazine);hydrate has a molecular weight of 701.70 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-(4-chlorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5,6-dihydro-1,2,4-oxadiazine);hydrate is sourced from PubChem (CID 70560706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).