6-[(4-chlorophenyl)sulfanylmethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-diazinan-4-one

C20H22ClN3OS — CID 78369133

IUPAC6-[(4-chlorophenyl)sulfanylmethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-diazinan-4-one
SMILESO=C1CC(CSc2ccc(Cl)cc2)NC(N2CCc3ccccc3C2)N1
InChIInChI=1S/C20H22ClN3OS/c21-16-5-7-18(8-6-16)26-13-17-11-19(25)23-20(22-17)24-10-9-14-3-1-2-4-15(14)12-24/h1-8,17,20,22H,9-13H2,(H,23,25)
InChIKeyKSGNYHPOKRPXOX-UHFFFAOYSA-N
MW387.94 g/mol
LogP3.25
Rot. Bonds4

About 6-[(4-chlorophenyl)sulfanylmethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-diazinan-4-one

6-[(4-chlorophenyl)sulfanylmethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-diazinan-4-one (PubChem CID 78369133) has the molecular formula C20H22ClN3OS and a molecular weight of 387.94 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)sulfanylmethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-diazinan-4-one.

Molecular Properties

Compound Name6-[(4-chlorophenyl)sulfanylmethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-diazinan-4-one
PubChem CID78369133
Molecular FormulaC20H22ClN3OS
Molecular Weight387.94 g/mol
Exact Mass387.12
IUPAC Name6-[(4-chlorophenyl)sulfanylmethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-diazinan-4-one
SMILESO=C1CC(CSc2ccc(Cl)cc2)NC(N2CCc3ccccc3C2)N1
InChIInChI=1S/C20H22ClN3OS/c21-16-5-7-18(8-6-16)26-13-17-11-19(25)23-20(22-17)24-10-9-14-3-1-2-4-15(14)12-24/h1-8,17,20,22H,9-13H2,(H,23,25)
InChIKeyKSGNYHPOKRPXOX-UHFFFAOYSA-N
XLogP3.25
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.94
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[(4-chlorophenyl)sulfanylmethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-diazinan-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)sulfanylmethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-diazinan-4-one?
The IUPAC name of 6-[(4-chlorophenyl)sulfanylmethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-diazinan-4-one (CID 78369133) is 6-[(4-chlorophenyl)sulfanylmethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-diazinan-4-one.
What is the SMILES notation for 6-[(4-chlorophenyl)sulfanylmethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-diazinan-4-one?
The canonical SMILES for 6-[(4-chlorophenyl)sulfanylmethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-diazinan-4-one is O=C1CC(CSc2ccc(Cl)cc2)NC(N2CCc3ccccc3C2)N1.
What is the InChIKey of 6-[(4-chlorophenyl)sulfanylmethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-diazinan-4-one?
The InChIKey is KSGNYHPOKRPXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3OS/c21-16-5-7-18(8-6-16)26-13-17-11-19(25)23-20(22-17)24-10-9-14-3-1-2-4-15(14)12-24/h1-8,17,20,22H,9-13H2,(H,23,25).
What are the key properties of 6-[(4-chlorophenyl)sulfanylmethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-diazinan-4-one?
6-[(4-chlorophenyl)sulfanylmethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-diazinan-4-one has a molecular weight of 387.94 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)sulfanylmethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-diazinan-4-one is sourced from PubChem (CID 78369133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).