4-[[1-(4,5-dimethyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]amino]-6,7-difluoro-1-methylquinolin-2-one

C21H22F2N4O3 — CID 90644469

IUPAC4-[[1-(4,5-dimethyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]amino]-6,7-difluoro-1-methylquinolin-2-one
SMILESCc1onc(C(=O)N2CCC(Nc3cc(=O)n(C)c4cc(F)c(F)cc34)CC2)c1C
InChIInChI=1S/C21H22F2N4O3/c1-11-12(2)30-25-20(11)21(29)27-6-4-13(5-7-27)24-17-10-19(28)26(3)18-9-16(23)15(22)8-14(17)18/h8-10,13,24H,4-7H2,1-3H3
InChIKeyZZSJCLWKYHHLOZ-UHFFFAOYSA-N
MW416.43 g/mol
LogP3.14
Rot. Bonds3

About 4-[[1-(4,5-dimethyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]amino]-6,7-difluoro-1-methylquinolin-2-one

4-[[1-(4,5-dimethyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]amino]-6,7-difluoro-1-methylquinolin-2-one (PubChem CID 90644469) has the molecular formula C21H22F2N4O3 and a molecular weight of 416.43 g/mol. Its IUPAC name is 4-[[1-(4,5-dimethyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]amino]-6,7-difluoro-1-methylquinolin-2-one.

Molecular Properties

Compound Name4-[[1-(4,5-dimethyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]amino]-6,7-difluoro-1-methylquinolin-2-one
PubChem CID90644469
Molecular FormulaC21H22F2N4O3
Molecular Weight416.43 g/mol
Exact Mass416.17
IUPAC Name4-[[1-(4,5-dimethyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]amino]-6,7-difluoro-1-methylquinolin-2-one
SMILESCc1onc(C(=O)N2CCC(Nc3cc(=O)n(C)c4cc(F)c(F)cc34)CC2)c1C
InChIInChI=1S/C21H22F2N4O3/c1-11-12(2)30-25-20(11)21(29)27-6-4-13(5-7-27)24-17-10-19(28)26(3)18-9-16(23)15(22)8-14(17)18/h8-10,13,24H,4-7H2,1-3H3
InChIKeyZZSJCLWKYHHLOZ-UHFFFAOYSA-N
XLogP3.14
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4,5-dimethyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]amino]-6,7-difluoro-1-methylquinolin-2-one?
The IUPAC name of 4-[[1-(4,5-dimethyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]amino]-6,7-difluoro-1-methylquinolin-2-one (CID 90644469) is 4-[[1-(4,5-dimethyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]amino]-6,7-difluoro-1-methylquinolin-2-one.
What is the SMILES notation for 4-[[1-(4,5-dimethyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]amino]-6,7-difluoro-1-methylquinolin-2-one?
The canonical SMILES for 4-[[1-(4,5-dimethyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]amino]-6,7-difluoro-1-methylquinolin-2-one is Cc1onc(C(=O)N2CCC(Nc3cc(=O)n(C)c4cc(F)c(F)cc34)CC2)c1C.
What is the InChIKey of 4-[[1-(4,5-dimethyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]amino]-6,7-difluoro-1-methylquinolin-2-one?
The InChIKey is ZZSJCLWKYHHLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O3/c1-11-12(2)30-25-20(11)21(29)27-6-4-13(5-7-27)24-17-10-19(28)26(3)18-9-16(23)15(22)8-14(17)18/h8-10,13,24H,4-7H2,1-3H3.
What are the key properties of 4-[[1-(4,5-dimethyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]amino]-6,7-difluoro-1-methylquinolin-2-one?
4-[[1-(4,5-dimethyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]amino]-6,7-difluoro-1-methylquinolin-2-one has a molecular weight of 416.43 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4,5-dimethyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]amino]-6,7-difluoro-1-methylquinolin-2-one is sourced from PubChem (CID 90644469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).