5-(5-chloro-6-fluoro-1-methylindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine

C23H22ClFN6O2 — CID 126599842

IUPAC5-(5-chloro-6-fluoro-1-methylindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine
SMILESCOc1nc(C2=NC(c3cn(C)c4cc(F)c(Cl)cc34)C(C)ON2)ccc1-n1cnc(C)c1
InChIInChI=1S/C23H22ClFN6O2/c1-12-9-31(11-26-12)19-6-5-18(27-23(19)32-4)22-28-21(13(2)33-29-22)15-10-30(3)20-8-17(25)16(24)7-14(15)20/h5-11,13,21H,1-4H3,(H,28,29)
InChIKeyWRIPUIMSWQLQKX-UHFFFAOYSA-N
MW468.92 g/mol
LogP4.28
Rot. Bonds4

About 5-(5-chloro-6-fluoro-1-methylindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine

5-(5-chloro-6-fluoro-1-methylindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine (PubChem CID 126599842) has the molecular formula C23H22ClFN6O2 and a molecular weight of 468.92 g/mol. Its IUPAC name is 5-(5-chloro-6-fluoro-1-methylindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine.

Molecular Properties

Compound Name5-(5-chloro-6-fluoro-1-methylindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine
PubChem CID126599842
Molecular FormulaC23H22ClFN6O2
Molecular Weight468.92 g/mol
Exact Mass468.15
IUPAC Name5-(5-chloro-6-fluoro-1-methylindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine
SMILESCOc1nc(C2=NC(c3cn(C)c4cc(F)c(Cl)cc34)C(C)ON2)ccc1-n1cnc(C)c1
InChIInChI=1S/C23H22ClFN6O2/c1-12-9-31(11-26-12)19-6-5-18(27-23(19)32-4)22-28-21(13(2)33-29-22)15-10-30(3)20-8-17(25)16(24)7-14(15)20/h5-11,13,21H,1-4H3,(H,28,29)
InChIKeyWRIPUIMSWQLQKX-UHFFFAOYSA-N
XLogP4.28
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.92
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-(3,5-dichlorophenyl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine
CID 124127307
5-(4-chlorophenyl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine
CID 124127338
5-(3-chloro-4-fluorophenyl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine
CID 124127340
5-(4-chloro-3-fluorophenyl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine
CID 124127381
5-(3,4-dichlorophenyl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine
CID 124127387
5-(4-fluorophenyl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine
CID 124127399
5-(4-chloro-3-methylphenyl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine
CID 124127466
5-[4-chloro-3-(trifluoromethyl)phenyl]-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine
CID 124134186
5-(3-chloro-4-methylphenyl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine
CID 124134280
5-(3-chlorophenyl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine
CID 124134324
5-(3-chloro-4-cyclopropylphenyl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine
CID 124134348
5-[3-chloro-4-(trifluoromethyl)phenyl]-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine
CID 124134419

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-6-fluoro-1-methylindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine?
The IUPAC name of 5-(5-chloro-6-fluoro-1-methylindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine (CID 126599842) is 5-(5-chloro-6-fluoro-1-methylindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine.
What is the SMILES notation for 5-(5-chloro-6-fluoro-1-methylindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine?
The canonical SMILES for 5-(5-chloro-6-fluoro-1-methylindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine is COc1nc(C2=NC(c3cn(C)c4cc(F)c(Cl)cc34)C(C)ON2)ccc1-n1cnc(C)c1.
What is the InChIKey of 5-(5-chloro-6-fluoro-1-methylindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine?
The InChIKey is WRIPUIMSWQLQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN6O2/c1-12-9-31(11-26-12)19-6-5-18(27-23(19)32-4)22-28-21(13(2)33-29-22)15-10-30(3)20-8-17(25)16(24)7-14(15)20/h5-11,13,21H,1-4H3,(H,28,29).
What are the key properties of 5-(5-chloro-6-fluoro-1-methylindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine?
5-(5-chloro-6-fluoro-1-methylindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine has a molecular weight of 468.92 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-6-fluoro-1-methylindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine is sourced from PubChem (CID 126599842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).