methyl 5-(diformylamino)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 5-(diformylamino)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-5-formamido-8-methoxyquinoline-7-carboxylate

C61H49F3N6O14 — CID 159301204

IUPACmethyl 5-(diformylamino)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 5-(diformylamino)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-5-formamido-8-methoxyquinoline-7-carboxylate
SMILESCOC(=O)c1cc(N(C=O)C=O)c2cc(Cc3ccc(F)cc3)cnc2c1O.COC(=O)c1cc(N(C=O)C=O)c2cc(Cc3ccc(F)cc3)cnc2c1OC.COC(=O)c1cc(NC=O)c2cc(Cc3ccc(F)cc3)cnc2c1OC
InChIInChI=1S/C21H17FN2O5.C20H15FN2O5.C20H17FN2O4/c1-28-20-17(21(27)29-2)9-18(24(11-25)12-26)16-8-14(10-23-19(16)20)7-13-3-5-15(22)6-4-13;1-28-20(27)16-8-17(23(10-24)11-25)15-7-13(9-22-18(15)19(16)26)6-12-2-4-14(21)5-3-12;1-26-19-16(20(25)27-2)9-17(23-11-24)15-8-13(10-22-18(15)19)7-12-3-5-14(21)6-4-12/h3-6,8-12H,7H2,1-2H3;2-5,7-11,26H,6H2,1H3;3-6,8-11H,7H2,1-2H3,(H,23,24)
InChIKeyLBIYGYAJELWNSA-UHFFFAOYSA-N
MW1147.08 g/mol
LogP8.78
Rot. Bonds19

About methyl 5-(diformylamino)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 5-(diformylamino)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-5-formamido-8-methoxyquinoline-7-carboxylate

methyl 5-(diformylamino)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 5-(diformylamino)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-5-formamido-8-methoxyquinoline-7-carboxylate (PubChem CID 159301204) has the molecular formula C61H49F3N6O14 and a molecular weight of 1147.08 g/mol. Its IUPAC name is methyl 5-(diformylamino)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 5-(diformylamino)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-5-formamido-8-methoxyquinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-(diformylamino)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 5-(diformylamino)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-5-formamido-8-methoxyquinoline-7-carboxylate
PubChem CID159301204
Molecular FormulaC61H49F3N6O14
Molecular Weight1147.08 g/mol
Exact Mass1146.33
IUPAC Namemethyl 5-(diformylamino)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 5-(diformylamino)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-5-formamido-8-methoxyquinoline-7-carboxylate
SMILESCOC(=O)c1cc(N(C=O)C=O)c2cc(Cc3ccc(F)cc3)cnc2c1O.COC(=O)c1cc(N(C=O)C=O)c2cc(Cc3ccc(F)cc3)cnc2c1OC.COC(=O)c1cc(NC=O)c2cc(Cc3ccc(F)cc3)cnc2c1OC
InChIInChI=1S/C21H17FN2O5.C20H15FN2O5.C20H17FN2O4/c1-28-20-17(21(27)29-2)9-18(24(11-25)12-26)16-8-14(10-23-19(16)20)7-13-3-5-15(22)6-4-13;1-28-20(27)16-8-17(23(10-24)11-25)15-7-13(9-22-18(15)19(16)26)6-12-2-4-14(21)5-3-12;1-26-19-16(20(25)27-2)9-17(23-11-24)15-8-13(10-22-18(15)19)7-12-3-5-14(21)6-4-12/h3-6,8-12H,7H2,1-2H3;2-5,7-11,26H,6H2,1H3;3-6,8-11H,7H2,1-2H3,(H,23,24)
InChIKeyLBIYGYAJELWNSA-UHFFFAOYSA-N
XLogP8.78
TPSA260.12 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001147.08
LogP ≤ 58.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze methyl 5-(diformylamino)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 5-(diformylamino)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-5-formamido-8-methoxyquinoline-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(diformylamino)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 5-(diformylamino)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-5-formamido-8-methoxyquinoline-7-carboxylate?
The IUPAC name of methyl 5-(diformylamino)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 5-(diformylamino)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-5-formamido-8-methoxyquinoline-7-carboxylate (CID 159301204) is methyl 5-(diformylamino)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 5-(diformylamino)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-5-formamido-8-methoxyquinoline-7-carboxylate.
What is the SMILES notation for methyl 5-(diformylamino)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 5-(diformylamino)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-5-formamido-8-methoxyquinoline-7-carboxylate?
The canonical SMILES for methyl 5-(diformylamino)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 5-(diformylamino)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-5-formamido-8-methoxyquinoline-7-carboxylate is COC(=O)c1cc(N(C=O)C=O)c2cc(Cc3ccc(F)cc3)cnc2c1O.COC(=O)c1cc(N(C=O)C=O)c2cc(Cc3ccc(F)cc3)cnc2c1OC.COC(=O)c1cc(NC=O)c2cc(Cc3ccc(F)cc3)cnc2c1OC.
What is the InChIKey of methyl 5-(diformylamino)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 5-(diformylamino)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-5-formamido-8-methoxyquinoline-7-carboxylate?
The InChIKey is LBIYGYAJELWNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O5.C20H15FN2O5.C20H17FN2O4/c1-28-20-17(21(27)29-2)9-18(24(11-25)12-26)16-8-14(10-23-19(16)20)7-13-3-5-15(22)6-4-13;1-28-20(27)16-8-17(23(10-24)11-25)15-7-13(9-22-18(15)19(16)26)6-12-2-4-14(21)5-3-12;1-26-19-16(20(25)27-2)9-17(23-11-24)15-8-13(10-22-18(15)19)7-12-3-5-14(21)6-4-12/h3-6,8-12H,7H2,1-2H3;2-5,7-11,26H,6H2,1H3;3-6,8-11H,7H2,1-2H3,(H,23,24).
What are the key properties of methyl 5-(diformylamino)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 5-(diformylamino)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-5-formamido-8-methoxyquinoline-7-carboxylate?
methyl 5-(diformylamino)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 5-(diformylamino)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-5-formamido-8-methoxyquinoline-7-carboxylate has a molecular weight of 1147.08 g/mol, XLogP of 8.78, 19 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(diformylamino)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 5-(diformylamino)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-5-formamido-8-methoxyquinoline-7-carboxylate is sourced from PubChem (CID 159301204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).