3-[7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-hydroxyquinolin-5-yl]propanoic acid;6-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-2,3-dimethyl-4H-imidazo[4,5-b]pyridin-7-one

C39H34F2N6O7 — CID 160956853

IUPAC3-[7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-hydroxyquinolin-5-yl]propanoic acid;6-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-2,3-dimethyl-4H-imidazo[4,5-b]pyridin-7-one
SMILESCCOC(=O)c1cc(CCC(=O)O)c2cc(Cc3ccc(F)cc3)cnc2c1O.Cc1nc2c(=O)c(-c3nnc(Cc4ccc(F)cc4)o3)c[nH]c2n1C
InChIInChI=1S/C22H20FNO5.C17H14FN5O2/c1-2-29-22(28)18-11-15(5-8-19(25)26)17-10-14(12-24-20(17)21(18)27)9-13-3-6-16(23)7-4-13;1-9-20-14-15(24)12(8-19-16(14)23(9)2)17-22-21-13(25-17)7-10-3-5-11(18)6-4-10/h3-4,6-7,10-12,27H,2,5,8-9H2,1H3,(H,25,26);3-6,8H,7H2,1-2H3,(H,19,24)
InChIKeySWMQAUQTMHKNRS-UHFFFAOYSA-N
MW736.73 g/mol
LogP6.21
Rot. Bonds10

About 3-[7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-hydroxyquinolin-5-yl]propanoic acid;6-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-2,3-dimethyl-4H-imidazo[4,5-b]pyridin-7-one

3-[7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-hydroxyquinolin-5-yl]propanoic acid;6-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-2,3-dimethyl-4H-imidazo[4,5-b]pyridin-7-one (PubChem CID 160956853) has the molecular formula C39H34F2N6O7 and a molecular weight of 736.73 g/mol. Its IUPAC name is 3-[7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-hydroxyquinolin-5-yl]propanoic acid;6-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-2,3-dimethyl-4H-imidazo[4,5-b]pyridin-7-one.

Molecular Properties

Compound Name3-[7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-hydroxyquinolin-5-yl]propanoic acid;6-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-2,3-dimethyl-4H-imidazo[4,5-b]pyridin-7-one
PubChem CID160956853
Molecular FormulaC39H34F2N6O7
Molecular Weight736.73 g/mol
Exact Mass736.25
IUPAC Name3-[7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-hydroxyquinolin-5-yl]propanoic acid;6-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-2,3-dimethyl-4H-imidazo[4,5-b]pyridin-7-one
SMILESCCOC(=O)c1cc(CCC(=O)O)c2cc(Cc3ccc(F)cc3)cnc2c1O.Cc1nc2c(=O)c(-c3nnc(Cc4ccc(F)cc4)o3)c[nH]c2n1C
InChIInChI=1S/C22H20FNO5.C17H14FN5O2/c1-2-29-22(28)18-11-15(5-8-19(25)26)17-10-14(12-24-20(17)21(18)27)9-13-3-6-16(23)7-4-13;1-9-20-14-15(24)12(8-19-16(14)23(9)2)17-22-21-13(25-17)7-10-3-5-11(18)6-4-10/h3-4,6-7,10-12,27H,2,5,8-9H2,1H3,(H,25,26);3-6,8H,7H2,1-2H3,(H,19,24)
InChIKeySWMQAUQTMHKNRS-UHFFFAOYSA-N
XLogP6.21
TPSA186.32 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500736.73
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 3-[7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-hydroxyquinolin-5-yl]propanoic acid;6-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-2,3-dimethyl-4H-imidazo[4,5-b]pyridin-7-one with MolForge

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Related Compounds

ethyl 5-bromo-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
CID 58762890
3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(2-methoxyethoxycarbonyl)quinoline-5-carboxylic acid
CID 68820294
2-(7-ethyl-4-methoxy-1,2-dimethylbenzimidazol-5-yl)-5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazole
CID 58763211
5-bromo-8-methoxyquinoline-7-carboxylic acid;5,7-dibromo-8-methoxyquinoline;ethyl 3,5-bis[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;ethyl 3,5-bis[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;ethyl 5-bromo-8-methoxyquinoline-7-carboxylate;ethyl 3,5-dibromo-8-methoxyquinoline-7-carboxylate
CID 158568491
7-(ethylperoxymethyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-5-carboxamide
CID 88870180
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxy-2-oxoacetyl)quinoline-7-carboxylate
CID 68820578
3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-5,7-dicarboxamide
CID 59696515
2-ethoxycarbonyl-5-[(4-fluorophenyl)methyl]pyridine-3-carboxylic acid
CID 42637769
3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5,7-dicarboxylic acid
CID 59696491
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(methylaminocarbamoyl)quinoline-7-carboxylate
CID 68822421
7-(ethylperoxymethyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5-carboxylic acid
CID 89053438
5-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one
CID 42623306

Frequently Asked Questions

What is the IUPAC name of 3-[7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-hydroxyquinolin-5-yl]propanoic acid;6-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-2,3-dimethyl-4H-imidazo[4,5-b]pyridin-7-one?
The IUPAC name of 3-[7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-hydroxyquinolin-5-yl]propanoic acid;6-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-2,3-dimethyl-4H-imidazo[4,5-b]pyridin-7-one (CID 160956853) is 3-[7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-hydroxyquinolin-5-yl]propanoic acid;6-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-2,3-dimethyl-4H-imidazo[4,5-b]pyridin-7-one.
What is the SMILES notation for 3-[7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-hydroxyquinolin-5-yl]propanoic acid;6-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-2,3-dimethyl-4H-imidazo[4,5-b]pyridin-7-one?
The canonical SMILES for 3-[7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-hydroxyquinolin-5-yl]propanoic acid;6-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-2,3-dimethyl-4H-imidazo[4,5-b]pyridin-7-one is CCOC(=O)c1cc(CCC(=O)O)c2cc(Cc3ccc(F)cc3)cnc2c1O.Cc1nc2c(=O)c(-c3nnc(Cc4ccc(F)cc4)o3)c[nH]c2n1C.
What is the InChIKey of 3-[7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-hydroxyquinolin-5-yl]propanoic acid;6-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-2,3-dimethyl-4H-imidazo[4,5-b]pyridin-7-one?
The InChIKey is SWMQAUQTMHKNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO5.C17H14FN5O2/c1-2-29-22(28)18-11-15(5-8-19(25)26)17-10-14(12-24-20(17)21(18)27)9-13-3-6-16(23)7-4-13;1-9-20-14-15(24)12(8-19-16(14)23(9)2)17-22-21-13(25-17)7-10-3-5-11(18)6-4-10/h3-4,6-7,10-12,27H,2,5,8-9H2,1H3,(H,25,26);3-6,8H,7H2,1-2H3,(H,19,24).
What are the key properties of 3-[7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-hydroxyquinolin-5-yl]propanoic acid;6-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-2,3-dimethyl-4H-imidazo[4,5-b]pyridin-7-one?
3-[7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-hydroxyquinolin-5-yl]propanoic acid;6-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-2,3-dimethyl-4H-imidazo[4,5-b]pyridin-7-one has a molecular weight of 736.73 g/mol, XLogP of 6.21, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-hydroxyquinolin-5-yl]propanoic acid;6-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-2,3-dimethyl-4H-imidazo[4,5-b]pyridin-7-one is sourced from PubChem (CID 160956853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).