ethane;5-[8-fluoro-6-methoxy-4-methyl-2-[(2R)-2-methylpiperidin-1-yl]quinolin-3-yl]-3-methyl-1,2,4-oxadiazole

C22H29FN4O2 — CID 142432325

IUPACethane;5-[8-fluoro-6-methoxy-4-methyl-2-[(2R)-2-methylpiperidin-1-yl]quinolin-3-yl]-3-methyl-1,2,4-oxadiazole
SMILESCC.COc1cc(F)c2nc(N3CCCC[C@H]3C)c(-c3nc(C)no3)c(C)c2c1
InChIInChI=1S/C20H23FN4O2.C2H6/c1-11-7-5-6-8-25(11)19-17(20-22-13(3)24-27-20)12(2)15-9-14(26-4)10-16(21)18(15)23-19;1-2/h9-11H,5-8H2,1-4H3;1-2H3/t11-;/m1./s1
InChIKeyFNGUNJZISIGUIL-RFVHGSKJSA-N
MW400.50 g/mol
LogP5.45
Rot. Bonds3

About ethane;5-[8-fluoro-6-methoxy-4-methyl-2-[(2R)-2-methylpiperidin-1-yl]quinolin-3-yl]-3-methyl-1,2,4-oxadiazole

ethane;5-[8-fluoro-6-methoxy-4-methyl-2-[(2R)-2-methylpiperidin-1-yl]quinolin-3-yl]-3-methyl-1,2,4-oxadiazole (PubChem CID 142432325) has the molecular formula C22H29FN4O2 and a molecular weight of 400.50 g/mol. Its IUPAC name is ethane;5-[8-fluoro-6-methoxy-4-methyl-2-[(2R)-2-methylpiperidin-1-yl]quinolin-3-yl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Nameethane;5-[8-fluoro-6-methoxy-4-methyl-2-[(2R)-2-methylpiperidin-1-yl]quinolin-3-yl]-3-methyl-1,2,4-oxadiazole
PubChem CID142432325
Molecular FormulaC22H29FN4O2
Molecular Weight400.50 g/mol
Exact Mass400.23
IUPAC Nameethane;5-[8-fluoro-6-methoxy-4-methyl-2-[(2R)-2-methylpiperidin-1-yl]quinolin-3-yl]-3-methyl-1,2,4-oxadiazole
SMILESCC.COc1cc(F)c2nc(N3CCCC[C@H]3C)c(-c3nc(C)no3)c(C)c2c1
InChIInChI=1S/C20H23FN4O2.C2H6/c1-11-7-5-6-8-25(11)19-17(20-22-13(3)24-27-20)12(2)15-9-14(26-4)10-16(21)18(15)23-19;1-2/h9-11H,5-8H2,1-4H3;1-2H3/t11-;/m1./s1
InChIKeyFNGUNJZISIGUIL-RFVHGSKJSA-N
XLogP5.45
TPSA64.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.50
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethane;5-[8-fluoro-6-methoxy-4-methyl-2-[(2R)-2-methylpiperidin-1-yl]quinolin-3-yl]-3-methyl-1,2,4-oxadiazole?
The IUPAC name of ethane;5-[8-fluoro-6-methoxy-4-methyl-2-[(2R)-2-methylpiperidin-1-yl]quinolin-3-yl]-3-methyl-1,2,4-oxadiazole (CID 142432325) is ethane;5-[8-fluoro-6-methoxy-4-methyl-2-[(2R)-2-methylpiperidin-1-yl]quinolin-3-yl]-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for ethane;5-[8-fluoro-6-methoxy-4-methyl-2-[(2R)-2-methylpiperidin-1-yl]quinolin-3-yl]-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for ethane;5-[8-fluoro-6-methoxy-4-methyl-2-[(2R)-2-methylpiperidin-1-yl]quinolin-3-yl]-3-methyl-1,2,4-oxadiazole is CC.COc1cc(F)c2nc(N3CCCC[C@H]3C)c(-c3nc(C)no3)c(C)c2c1.
What is the InChIKey of ethane;5-[8-fluoro-6-methoxy-4-methyl-2-[(2R)-2-methylpiperidin-1-yl]quinolin-3-yl]-3-methyl-1,2,4-oxadiazole?
The InChIKey is FNGUNJZISIGUIL-RFVHGSKJSA-N. The full InChI is InChI=1S/C20H23FN4O2.C2H6/c1-11-7-5-6-8-25(11)19-17(20-22-13(3)24-27-20)12(2)15-9-14(26-4)10-16(21)18(15)23-19;1-2/h9-11H,5-8H2,1-4H3;1-2H3/t11-;/m1./s1.
What are the key properties of ethane;5-[8-fluoro-6-methoxy-4-methyl-2-[(2R)-2-methylpiperidin-1-yl]quinolin-3-yl]-3-methyl-1,2,4-oxadiazole?
ethane;5-[8-fluoro-6-methoxy-4-methyl-2-[(2R)-2-methylpiperidin-1-yl]quinolin-3-yl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 400.50 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[8-fluoro-6-methoxy-4-methyl-2-[(2R)-2-methylpiperidin-1-yl]quinolin-3-yl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 142432325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).