3-[3-(3-chlorophenoxy)cinnolin-4-yl]-5-[(2,4-dimethylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine

C26H23ClN4O2 — CID 162385408

IUPAC3-[3-(3-chlorophenoxy)cinnolin-4-yl]-5-[(2,4-dimethylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine
SMILESCc1ccc(CC2CONC(c3c(Oc4cccc(Cl)c4)nnc4ccccc34)=N2)c(C)c1
InChIInChI=1S/C26H23ClN4O2/c1-16-10-11-18(17(2)12-16)13-20-15-32-31-25(28-20)24-22-8-3-4-9-23(22)29-30-26(24)33-21-7-5-6-19(27)14-21/h3-12,14,20H,13,15H2,1-2H3,(H,28,31)
InChIKeyIIDSYQFTODCTOM-UHFFFAOYSA-N
MW458.95 g/mol
LogP5.59
Rot. Bonds5

About 3-[3-(3-chlorophenoxy)cinnolin-4-yl]-5-[(2,4-dimethylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine

3-[3-(3-chlorophenoxy)cinnolin-4-yl]-5-[(2,4-dimethylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine (PubChem CID 162385408) has the molecular formula C26H23ClN4O2 and a molecular weight of 458.95 g/mol. Its IUPAC name is 3-[3-(3-chlorophenoxy)cinnolin-4-yl]-5-[(2,4-dimethylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine.

Molecular Properties

Compound Name3-[3-(3-chlorophenoxy)cinnolin-4-yl]-5-[(2,4-dimethylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine
PubChem CID162385408
Molecular FormulaC26H23ClN4O2
Molecular Weight458.95 g/mol
Exact Mass458.15
IUPAC Name3-[3-(3-chlorophenoxy)cinnolin-4-yl]-5-[(2,4-dimethylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine
SMILESCc1ccc(CC2CONC(c3c(Oc4cccc(Cl)c4)nnc4ccccc34)=N2)c(C)c1
InChIInChI=1S/C26H23ClN4O2/c1-16-10-11-18(17(2)12-16)13-20-15-32-31-25(28-20)24-22-8-3-4-9-23(22)29-30-26(24)33-21-7-5-6-19(27)14-21/h3-12,14,20H,13,15H2,1-2H3,(H,28,31)
InChIKeyIIDSYQFTODCTOM-UHFFFAOYSA-N
XLogP5.59
TPSA68.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.95
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5S)-5-[(2,4-dimethylphenyl)methyl]-3-[3-(3-methylphenyl)sulfanylquinolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine
CID 168908756
3-[3-(3-chloro-2-fluorophenoxy)-6-methylpyridazin-4-yl]-5-[(2,5-dimethylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine
CID 162518545
1-chloro-3-(3-methylphenoxy)benzene;ethane
CID 153343625
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CID 62323576
1-chloro-2-(3-chlorophenoxy)-4-methylbenzene
CID 170985153
1-(cyclopropylmethyl)-2,4-dimethylbenzene
CID 156717993
4-[(3-chlorophenoxy)methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114483210
3-[(2,4-dimethylphenyl)methyl]azetidine
CID 16780033
ethyl 3-(3-chlorophenoxy)-5,6,7,8-tetrahydrocinnoline-4-carboxylate
CID 162357623
1-chloro-4-(2,4-dimethylphenoxy)phthalazine
CID 62140045
1-chloro-4-(2,5-dimethylphenoxy)phthalazine
CID 62140788
2-(3-chlorophenoxy)-N-[(3-methylfuran-2-yl)methyl]quinazolin-4-amine
CID 127036502

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chlorophenoxy)cinnolin-4-yl]-5-[(2,4-dimethylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine?
The IUPAC name of 3-[3-(3-chlorophenoxy)cinnolin-4-yl]-5-[(2,4-dimethylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine (CID 162385408) is 3-[3-(3-chlorophenoxy)cinnolin-4-yl]-5-[(2,4-dimethylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine.
What is the SMILES notation for 3-[3-(3-chlorophenoxy)cinnolin-4-yl]-5-[(2,4-dimethylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine?
The canonical SMILES for 3-[3-(3-chlorophenoxy)cinnolin-4-yl]-5-[(2,4-dimethylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine is Cc1ccc(CC2CONC(c3c(Oc4cccc(Cl)c4)nnc4ccccc34)=N2)c(C)c1.
What is the InChIKey of 3-[3-(3-chlorophenoxy)cinnolin-4-yl]-5-[(2,4-dimethylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine?
The InChIKey is IIDSYQFTODCTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O2/c1-16-10-11-18(17(2)12-16)13-20-15-32-31-25(28-20)24-22-8-3-4-9-23(22)29-30-26(24)33-21-7-5-6-19(27)14-21/h3-12,14,20H,13,15H2,1-2H3,(H,28,31).
What are the key properties of 3-[3-(3-chlorophenoxy)cinnolin-4-yl]-5-[(2,4-dimethylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine?
3-[3-(3-chlorophenoxy)cinnolin-4-yl]-5-[(2,4-dimethylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine has a molecular weight of 458.95 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chlorophenoxy)cinnolin-4-yl]-5-[(2,4-dimethylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine is sourced from PubChem (CID 162385408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).