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

C29H27FN4OS — CID 168908782

IUPAC3-[3-(3-cyclopropyl-2-fluorophenyl)sulfanylcinnolin-4-yl]-5-[(2,4-dimethylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine
SMILESCc1ccc(CC2CONC(c3c(Sc4cccc(C5CC5)c4F)nnc4ccccc34)=N2)c(C)c1
InChIInChI=1S/C29H27FN4OS/c1-17-10-11-20(18(2)14-17)15-21-16-35-34-28(31-21)26-23-6-3-4-8-24(23)32-33-29(26)36-25-9-5-7-22(27(25)30)19-12-13-19/h3-11,14,19,21H,12-13,15-16H2,1-2H3,(H,31,34)
InChIKeyKVALNENJHNVYFU-UHFFFAOYSA-N
MW498.63 g/mol
LogP6.31
Rot. Bonds6

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

3-[3-(3-cyclopropyl-2-fluorophenyl)sulfanylcinnolin-4-yl]-5-[(2,4-dimethylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine (PubChem CID 168908782) has the molecular formula C29H27FN4OS and a molecular weight of 498.63 g/mol. Its IUPAC name is 3-[3-(3-cyclopropyl-2-fluorophenyl)sulfanylcinnolin-4-yl]-5-[(2,4-dimethylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine.

Molecular Properties

Compound Name3-[3-(3-cyclopropyl-2-fluorophenyl)sulfanylcinnolin-4-yl]-5-[(2,4-dimethylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine
PubChem CID168908782
Molecular FormulaC29H27FN4OS
Molecular Weight498.63 g/mol
Exact Mass498.19
IUPAC Name3-[3-(3-cyclopropyl-2-fluorophenyl)sulfanylcinnolin-4-yl]-5-[(2,4-dimethylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine
SMILESCc1ccc(CC2CONC(c3c(Sc4cccc(C5CC5)c4F)nnc4ccccc34)=N2)c(C)c1
InChIInChI=1S/C29H27FN4OS/c1-17-10-11-20(18(2)14-17)15-21-16-35-34-28(31-21)26-23-6-3-4-8-24(23)32-33-29(26)36-25-9-5-7-22(27(25)30)19-12-13-19/h3-11,14,19,21H,12-13,15-16H2,1-2H3,(H,31,34)
InChIKeyKVALNENJHNVYFU-UHFFFAOYSA-N
XLogP6.31
TPSA59.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.63
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-cyclopropyl-2-fluorophenyl)sulfanylcinnolin-4-yl]-5-[(2,4-dimethylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine?
The IUPAC name of 3-[3-(3-cyclopropyl-2-fluorophenyl)sulfanylcinnolin-4-yl]-5-[(2,4-dimethylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine (CID 168908782) is 3-[3-(3-cyclopropyl-2-fluorophenyl)sulfanylcinnolin-4-yl]-5-[(2,4-dimethylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine.
What is the SMILES notation for 3-[3-(3-cyclopropyl-2-fluorophenyl)sulfanylcinnolin-4-yl]-5-[(2,4-dimethylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine?
The canonical SMILES for 3-[3-(3-cyclopropyl-2-fluorophenyl)sulfanylcinnolin-4-yl]-5-[(2,4-dimethylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine is Cc1ccc(CC2CONC(c3c(Sc4cccc(C5CC5)c4F)nnc4ccccc34)=N2)c(C)c1.
What is the InChIKey of 3-[3-(3-cyclopropyl-2-fluorophenyl)sulfanylcinnolin-4-yl]-5-[(2,4-dimethylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine?
The InChIKey is KVALNENJHNVYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4OS/c1-17-10-11-20(18(2)14-17)15-21-16-35-34-28(31-21)26-23-6-3-4-8-24(23)32-33-29(26)36-25-9-5-7-22(27(25)30)19-12-13-19/h3-11,14,19,21H,12-13,15-16H2,1-2H3,(H,31,34).
What are the key properties of 3-[3-(3-cyclopropyl-2-fluorophenyl)sulfanylcinnolin-4-yl]-5-[(2,4-dimethylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine?
3-[3-(3-cyclopropyl-2-fluorophenyl)sulfanylcinnolin-4-yl]-5-[(2,4-dimethylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine has a molecular weight of 498.63 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-cyclopropyl-2-fluorophenyl)sulfanylcinnolin-4-yl]-5-[(2,4-dimethylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine is sourced from PubChem (CID 168908782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).