3-[3-(3-chloro-2-fluorophenyl)sulfanylcinnolin-4-yl]-5-[(2-chloro-4-methylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine

C25H19Cl2FN4OS — CID 168908737

IUPAC3-[3-(3-chloro-2-fluorophenyl)sulfanylcinnolin-4-yl]-5-[(2-chloro-4-methylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine
SMILESCc1ccc(CC2CONC(c3c(Sc4cccc(Cl)c4F)nnc4ccccc34)=N2)c(Cl)c1
InChIInChI=1S/C25H19Cl2FN4OS/c1-14-9-10-15(19(27)11-14)12-16-13-33-32-24(29-16)22-17-5-2-3-7-20(17)30-31-25(22)34-21-8-4-6-18(26)23(21)28/h2-11,16H,12-13H2,1H3,(H,29,32)
InChIKeyIVRLYZZZVFAMQW-UHFFFAOYSA-N
MW513.43 g/mol
LogP6.43
Rot. Bonds5

About 3-[3-(3-chloro-2-fluorophenyl)sulfanylcinnolin-4-yl]-5-[(2-chloro-4-methylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine

3-[3-(3-chloro-2-fluorophenyl)sulfanylcinnolin-4-yl]-5-[(2-chloro-4-methylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine (PubChem CID 168908737) has the molecular formula C25H19Cl2FN4OS and a molecular weight of 513.43 g/mol. Its IUPAC name is 3-[3-(3-chloro-2-fluorophenyl)sulfanylcinnolin-4-yl]-5-[(2-chloro-4-methylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine.

Molecular Properties

Compound Name3-[3-(3-chloro-2-fluorophenyl)sulfanylcinnolin-4-yl]-5-[(2-chloro-4-methylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine
PubChem CID168908737
Molecular FormulaC25H19Cl2FN4OS
Molecular Weight513.43 g/mol
Exact Mass512.06
IUPAC Name3-[3-(3-chloro-2-fluorophenyl)sulfanylcinnolin-4-yl]-5-[(2-chloro-4-methylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine
SMILESCc1ccc(CC2CONC(c3c(Sc4cccc(Cl)c4F)nnc4ccccc34)=N2)c(Cl)c1
InChIInChI=1S/C25H19Cl2FN4OS/c1-14-9-10-15(19(27)11-14)12-16-13-33-32-24(29-16)22-17-5-2-3-7-20(17)30-31-25(22)34-21-8-4-6-18(26)23(21)28/h2-11,16H,12-13H2,1H3,(H,29,32)
InChIKeyIVRLYZZZVFAMQW-UHFFFAOYSA-N
XLogP6.43
TPSA59.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.43
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chloro-2-fluorophenyl)sulfanylcinnolin-4-yl]-5-[(2-chloro-4-methylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine?
The IUPAC name of 3-[3-(3-chloro-2-fluorophenyl)sulfanylcinnolin-4-yl]-5-[(2-chloro-4-methylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine (CID 168908737) is 3-[3-(3-chloro-2-fluorophenyl)sulfanylcinnolin-4-yl]-5-[(2-chloro-4-methylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine.
What is the SMILES notation for 3-[3-(3-chloro-2-fluorophenyl)sulfanylcinnolin-4-yl]-5-[(2-chloro-4-methylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine?
The canonical SMILES for 3-[3-(3-chloro-2-fluorophenyl)sulfanylcinnolin-4-yl]-5-[(2-chloro-4-methylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine is Cc1ccc(CC2CONC(c3c(Sc4cccc(Cl)c4F)nnc4ccccc34)=N2)c(Cl)c1.
What is the InChIKey of 3-[3-(3-chloro-2-fluorophenyl)sulfanylcinnolin-4-yl]-5-[(2-chloro-4-methylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine?
The InChIKey is IVRLYZZZVFAMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2FN4OS/c1-14-9-10-15(19(27)11-14)12-16-13-33-32-24(29-16)22-17-5-2-3-7-20(17)30-31-25(22)34-21-8-4-6-18(26)23(21)28/h2-11,16H,12-13H2,1H3,(H,29,32).
What are the key properties of 3-[3-(3-chloro-2-fluorophenyl)sulfanylcinnolin-4-yl]-5-[(2-chloro-4-methylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine?
3-[3-(3-chloro-2-fluorophenyl)sulfanylcinnolin-4-yl]-5-[(2-chloro-4-methylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine has a molecular weight of 513.43 g/mol, XLogP of 6.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chloro-2-fluorophenyl)sulfanylcinnolin-4-yl]-5-[(2-chloro-4-methylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine is sourced from PubChem (CID 168908737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).