methyl 5-(2-acetamidoethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 5-[[2-(4-fluorophenyl)acetyl]amino]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(oxan-4-ylcarbamoyl)quinoline-7-carboxylate

C73H65F4N7O14 — CID 160550129

IUPACmethyl 5-(2-acetamidoethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 5-[[2-(4-fluorophenyl)acetyl]amino]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(oxan-4-ylcarbamoyl)quinoline-7-carboxylate
SMILESCOC(=O)c1cc(C(=O)NC2CCOCC2)c2cc(Cc3ccc(F)cc3)cnc2c1O.COC(=O)c1cc(C(=O)NCCNC(C)=O)c2cc(Cc3ccc(F)cc3)cnc2c1O.COC(=O)c1cc(NC(=O)Cc2ccc(F)cc2)c2cc(Cc3ccc(F)cc3)cnc2c1O
InChIInChI=1S/C26H20F2N2O4.C24H23FN2O5.C23H22FN3O5/c1-34-26(33)21-13-22(30-23(31)12-16-4-8-19(28)9-5-16)20-11-17(14-29-24(20)25(21)32)10-15-2-6-18(27)7-3-15;1-31-24(30)20-12-19(23(29)27-17-6-8-32-9-7-17)18-11-15(13-26-21(18)22(20)28)10-14-2-4-16(25)5-3-14;1-13(28)25-7-8-26-22(30)18-11-19(23(31)32-2)21(29)20-17(18)10-15(12-27-20)9-14-3-5-16(24)6-4-14/h2-9,11,13-14,32H,10,12H2,1H3,(H,30,31);2-5,11-13,17,28H,6-10H2,1H3,(H,27,29);3-6,10-12,29H,7-9H2,1-2H3,(H,25,28)(H,26,30)
InChIKeyQXYKFFGCXRQMMI-UHFFFAOYSA-N
MW1340.35 g/mol
LogP10.47
Rot. Bonds18

About methyl 5-(2-acetamidoethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 5-[[2-(4-fluorophenyl)acetyl]amino]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(oxan-4-ylcarbamoyl)quinoline-7-carboxylate

methyl 5-(2-acetamidoethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 5-[[2-(4-fluorophenyl)acetyl]amino]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(oxan-4-ylcarbamoyl)quinoline-7-carboxylate (PubChem CID 160550129) has the molecular formula C73H65F4N7O14 and a molecular weight of 1340.35 g/mol. Its IUPAC name is methyl 5-(2-acetamidoethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 5-[[2-(4-fluorophenyl)acetyl]amino]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(oxan-4-ylcarbamoyl)quinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-acetamidoethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 5-[[2-(4-fluorophenyl)acetyl]amino]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(oxan-4-ylcarbamoyl)quinoline-7-carboxylate
PubChem CID160550129
Molecular FormulaC73H65F4N7O14
Molecular Weight1340.35 g/mol
Exact Mass1339.45
IUPAC Namemethyl 5-(2-acetamidoethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 5-[[2-(4-fluorophenyl)acetyl]amino]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(oxan-4-ylcarbamoyl)quinoline-7-carboxylate
SMILESCOC(=O)c1cc(C(=O)NC2CCOCC2)c2cc(Cc3ccc(F)cc3)cnc2c1O.COC(=O)c1cc(C(=O)NCCNC(C)=O)c2cc(Cc3ccc(F)cc3)cnc2c1O.COC(=O)c1cc(NC(=O)Cc2ccc(F)cc2)c2cc(Cc3ccc(F)cc3)cnc2c1O
InChIInChI=1S/C26H20F2N2O4.C24H23FN2O5.C23H22FN3O5/c1-34-26(33)21-13-22(30-23(31)12-16-4-8-19(28)9-5-16)20-11-17(14-29-24(20)25(21)32)10-15-2-6-18(27)7-3-15;1-31-24(30)20-12-19(23(29)27-17-6-8-32-9-7-17)18-11-15(13-26-21(18)22(20)28)10-14-2-4-16(25)5-3-14;1-13(28)25-7-8-26-22(30)18-11-19(23(31)32-2)21(29)20-17(18)10-15(12-27-20)9-14-3-5-16(24)6-4-14/h2-9,11,13-14,32H,10,12H2,1H3,(H,30,31);2-5,11-13,17,28H,6-10H2,1H3,(H,27,29);3-6,10-12,29H,7-9H2,1-2H3,(H,25,28)(H,26,30)
InChIKeyQXYKFFGCXRQMMI-UHFFFAOYSA-N
XLogP10.47
TPSA303.89 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001340.35
LogP ≤ 510.47
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze methyl 5-(2-acetamidoethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 5-[[2-(4-fluorophenyl)acetyl]amino]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(oxan-4-ylcarbamoyl)quinoline-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-acetamidoethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 5-[[2-(4-fluorophenyl)acetyl]amino]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(oxan-4-ylcarbamoyl)quinoline-7-carboxylate?
The IUPAC name of methyl 5-(2-acetamidoethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 5-[[2-(4-fluorophenyl)acetyl]amino]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(oxan-4-ylcarbamoyl)quinoline-7-carboxylate (CID 160550129) is methyl 5-(2-acetamidoethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 5-[[2-(4-fluorophenyl)acetyl]amino]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(oxan-4-ylcarbamoyl)quinoline-7-carboxylate.
What is the SMILES notation for methyl 5-(2-acetamidoethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 5-[[2-(4-fluorophenyl)acetyl]amino]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(oxan-4-ylcarbamoyl)quinoline-7-carboxylate?
The canonical SMILES for methyl 5-(2-acetamidoethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 5-[[2-(4-fluorophenyl)acetyl]amino]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(oxan-4-ylcarbamoyl)quinoline-7-carboxylate is COC(=O)c1cc(C(=O)NC2CCOCC2)c2cc(Cc3ccc(F)cc3)cnc2c1O.COC(=O)c1cc(C(=O)NCCNC(C)=O)c2cc(Cc3ccc(F)cc3)cnc2c1O.COC(=O)c1cc(NC(=O)Cc2ccc(F)cc2)c2cc(Cc3ccc(F)cc3)cnc2c1O.
What is the InChIKey of methyl 5-(2-acetamidoethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 5-[[2-(4-fluorophenyl)acetyl]amino]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(oxan-4-ylcarbamoyl)quinoline-7-carboxylate?
The InChIKey is QXYKFFGCXRQMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N2O4.C24H23FN2O5.C23H22FN3O5/c1-34-26(33)21-13-22(30-23(31)12-16-4-8-19(28)9-5-16)20-11-17(14-29-24(20)25(21)32)10-15-2-6-18(27)7-3-15;1-31-24(30)20-12-19(23(29)27-17-6-8-32-9-7-17)18-11-15(13-26-21(18)22(20)28)10-14-2-4-16(25)5-3-14;1-13(28)25-7-8-26-22(30)18-11-19(23(31)32-2)21(29)20-17(18)10-15(12-27-20)9-14-3-5-16(24)6-4-14/h2-9,11,13-14,32H,10,12H2,1H3,(H,30,31);2-5,11-13,17,28H,6-10H2,1H3,(H,27,29);3-6,10-12,29H,7-9H2,1-2H3,(H,25,28)(H,26,30).
What are the key properties of methyl 5-(2-acetamidoethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 5-[[2-(4-fluorophenyl)acetyl]amino]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(oxan-4-ylcarbamoyl)quinoline-7-carboxylate?
methyl 5-(2-acetamidoethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 5-[[2-(4-fluorophenyl)acetyl]amino]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(oxan-4-ylcarbamoyl)quinoline-7-carboxylate has a molecular weight of 1340.35 g/mol, XLogP of 10.47, 18 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-acetamidoethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 5-[[2-(4-fluorophenyl)acetyl]amino]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(oxan-4-ylcarbamoyl)quinoline-7-carboxylate is sourced from PubChem (CID 160550129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).