3-[(4-fluorophenyl)methyl]-7-methoxycarbonyl-8-phenylmethoxyquinoline-5-carboxylic acid;methane;methyl 5-(acetamidocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 5-(acetamidocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 5-carbamothioyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 5-carbamoyl-3-[(4-fluorophenyl)methyl]-8-phenylmethoxyquinoline-7-carboxylate

C116H100F5N11O22S — CID 157468048

IUPAC3-[(4-fluorophenyl)methyl]-7-methoxycarbonyl-8-phenylmethoxyquinoline-5-carboxylic acid;methane;methyl 5-(acetamidocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 5-(acetamidocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 5-carbamothioyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 5-carbamoyl-3-[(4-fluorophenyl)methyl]-8-phenylmethoxyquinoline-7-carboxylate
SMILESC.COC(=O)c1cc(C(=O)NNC(C)=O)c2cc(Cc3ccc(F)cc3)cnc2c1O.COC(=O)c1cc(C(=O)NNC(C)=O)c2cc(Cc3ccc(F)cc3)cnc2c1OC.COC(=O)c1cc(C(=O)O)c2cc(Cc3ccc(F)cc3)cnc2c1OCc1ccccc1.COC(=O)c1cc(C(N)=O)c2cc(Cc3ccc(F)cc3)cnc2c1OCc1ccccc1.COC(=O)c1cc(C(N)=S)c2cc(Cc3ccc(F)cc3)cnc2c1OC
InChIInChI=1S/C26H21FN2O4.C26H20FNO5.C22H20FN3O5.C21H18FN3O5.C20H17FN2O3S.CH4/c1-32-26(31)22-13-21(25(28)30)20-12-18(11-16-7-9-19(27)10-8-16)14-29-23(20)24(22)33-15-17-5-3-2-4-6-17;1-32-26(31)22-13-21(25(29)30)20-12-18(11-16-7-9-19(27)10-8-16)14-28-23(20)24(22)33-15-17-5-3-2-4-6-17;1-12(27)25-26-21(28)17-10-18(22(29)31-3)20(30-2)19-16(17)9-14(11-24-19)8-13-4-6-15(23)7-5-13;1-11(26)24-25-20(28)16-9-17(21(29)30-2)19(27)18-15(16)8-13(10-23-18)7-12-3-5-14(22)6-4-12;1-25-18-16(20(24)26-2)9-15(19(22)27)14-8-12(10-23-17(14)18)7-11-3-5-13(21)6-4-11;/h2-10,12-14H,11,15H2,1H3,(H2,28,30);2-10,12-14H,11,15H2,1H3,(H,29,30);4-7,9-11H,8H2,1-3H3,(H,25,27)(H,26,28);3-6,8-10,27H,7H2,1-2H3,(H,24,26)(H,25,28);3-6,8-10H,7H2,1-2H3,(H2,22,27);1H4
InChIKeyBURYQYDMQYZKRM-UHFFFAOYSA-N
MW2127.19 g/mol
LogP18.27
Rot. Bonds28

About 3-[(4-fluorophenyl)methyl]-7-methoxycarbonyl-8-phenylmethoxyquinoline-5-carboxylic acid;methane;methyl 5-(acetamidocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 5-(acetamidocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 5-carbamothioyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 5-carbamoyl-3-[(4-fluorophenyl)methyl]-8-phenylmethoxyquinoline-7-carboxylate

3-[(4-fluorophenyl)methyl]-7-methoxycarbonyl-8-phenylmethoxyquinoline-5-carboxylic acid;methane;methyl 5-(acetamidocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 5-(acetamidocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 5-carbamothioyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 5-carbamoyl-3-[(4-fluorophenyl)methyl]-8-phenylmethoxyquinoline-7-carboxylate (PubChem CID 157468048) has the molecular formula C116H100F5N11O22S and a molecular weight of 2127.19 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-7-methoxycarbonyl-8-phenylmethoxyquinoline-5-carboxylic acid;methane;methyl 5-(acetamidocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 5-(acetamidocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 5-carbamothioyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 5-carbamoyl-3-[(4-fluorophenyl)methyl]-8-phenylmethoxyquinoline-7-carboxylate.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-7-methoxycarbonyl-8-phenylmethoxyquinoline-5-carboxylic acid;methane;methyl 5-(acetamidocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 5-(acetamidocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 5-carbamothioyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 5-carbamoyl-3-[(4-fluorophenyl)methyl]-8-phenylmethoxyquinoline-7-carboxylate
PubChem CID157468048
Molecular FormulaC116H100F5N11O22S
Molecular Weight2127.19 g/mol
Exact Mass2125.67
IUPAC Name3-[(4-fluorophenyl)methyl]-7-methoxycarbonyl-8-phenylmethoxyquinoline-5-carboxylic acid;methane;methyl 5-(acetamidocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 5-(acetamidocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 5-carbamothioyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 5-carbamoyl-3-[(4-fluorophenyl)methyl]-8-phenylmethoxyquinoline-7-carboxylate
SMILESC.COC(=O)c1cc(C(=O)NNC(C)=O)c2cc(Cc3ccc(F)cc3)cnc2c1O.COC(=O)c1cc(C(=O)NNC(C)=O)c2cc(Cc3ccc(F)cc3)cnc2c1OC.COC(=O)c1cc(C(=O)O)c2cc(Cc3ccc(F)cc3)cnc2c1OCc1ccccc1.COC(=O)c1cc(C(N)=O)c2cc(Cc3ccc(F)cc3)cnc2c1OCc1ccccc1.COC(=O)c1cc(C(N)=S)c2cc(Cc3ccc(F)cc3)cnc2c1OC
InChIInChI=1S/C26H21FN2O4.C26H20FNO5.C22H20FN3O5.C21H18FN3O5.C20H17FN2O3S.CH4/c1-32-26(31)22-13-21(25(28)30)20-12-18(11-16-7-9-19(27)10-8-16)14-29-23(20)24(22)33-15-17-5-3-2-4-6-17;1-32-26(31)22-13-21(25(29)30)20-12-18(11-16-7-9-19(27)10-8-16)14-28-23(20)24(22)33-15-17-5-3-2-4-6-17;1-12(27)25-26-21(28)17-10-18(22(29)31-3)20(30-2)19-16(17)9-14(11-24-19)8-13-4-6-15(23)7-5-13;1-11(26)24-25-20(28)16-9-17(21(29)30-2)19(27)18-15(16)8-13(10-23-18)7-12-3-5-14(22)6-4-12;1-25-18-16(20(24)26-2)9-15(19(22)27)14-8-12(10-23-17(14)18)7-11-3-5-13(21)6-4-11;/h2-10,12-14H,11,15H2,1H3,(H2,28,30);2-10,12-14H,11,15H2,1H3,(H,29,30);4-7,9-11H,8H2,1-3H3,(H,25,27)(H,26,28);3-6,8-10,27H,7H2,1-2H3,(H,24,26)(H,25,28);3-6,8-10H,7H2,1-2H3,(H2,22,27);1H4
InChIKeyBURYQYDMQYZKRM-UHFFFAOYSA-N
XLogP18.27
TPSA475.91 Ų
H-Bond Donors8
H-Bond Acceptors27
Rotatable Bonds28
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002127.19
LogP ≤ 518.27
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-[(4-fluorophenyl)methyl]-7-methoxycarbonyl-8-phenylmethoxyquinoline-5-carboxylic acid;methane;methyl 5-(acetamidocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 5-(acetamidocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 5-carbamothioyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 5-carbamoyl-3-[(4-fluorophenyl)methyl]-8-phenylmethoxyquinoline-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-7-methoxycarbonyl-8-phenylmethoxyquinoline-5-carboxylic acid;methane;methyl 5-(acetamidocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 5-(acetamidocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 5-carbamothioyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 5-carbamoyl-3-[(4-fluorophenyl)methyl]-8-phenylmethoxyquinoline-7-carboxylate?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-7-methoxycarbonyl-8-phenylmethoxyquinoline-5-carboxylic acid;methane;methyl 5-(acetamidocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 5-(acetamidocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 5-carbamothioyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 5-carbamoyl-3-[(4-fluorophenyl)methyl]-8-phenylmethoxyquinoline-7-carboxylate (CID 157468048) is 3-[(4-fluorophenyl)methyl]-7-methoxycarbonyl-8-phenylmethoxyquinoline-5-carboxylic acid;methane;methyl 5-(acetamidocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 5-(acetamidocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 5-carbamothioyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 5-carbamoyl-3-[(4-fluorophenyl)methyl]-8-phenylmethoxyquinoline-7-carboxylate.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-7-methoxycarbonyl-8-phenylmethoxyquinoline-5-carboxylic acid;methane;methyl 5-(acetamidocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 5-(acetamidocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 5-carbamothioyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 5-carbamoyl-3-[(4-fluorophenyl)methyl]-8-phenylmethoxyquinoline-7-carboxylate?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-7-methoxycarbonyl-8-phenylmethoxyquinoline-5-carboxylic acid;methane;methyl 5-(acetamidocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 5-(acetamidocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 5-carbamothioyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 5-carbamoyl-3-[(4-fluorophenyl)methyl]-8-phenylmethoxyquinoline-7-carboxylate is C.COC(=O)c1cc(C(=O)NNC(C)=O)c2cc(Cc3ccc(F)cc3)cnc2c1O.COC(=O)c1cc(C(=O)NNC(C)=O)c2cc(Cc3ccc(F)cc3)cnc2c1OC.COC(=O)c1cc(C(=O)O)c2cc(Cc3ccc(F)cc3)cnc2c1OCc1ccccc1.COC(=O)c1cc(C(N)=O)c2cc(Cc3ccc(F)cc3)cnc2c1OCc1ccccc1.COC(=O)c1cc(C(N)=S)c2cc(Cc3ccc(F)cc3)cnc2c1OC.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-7-methoxycarbonyl-8-phenylmethoxyquinoline-5-carboxylic acid;methane;methyl 5-(acetamidocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 5-(acetamidocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 5-carbamothioyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 5-carbamoyl-3-[(4-fluorophenyl)methyl]-8-phenylmethoxyquinoline-7-carboxylate?
The InChIKey is BURYQYDMQYZKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O4.C26H20FNO5.C22H20FN3O5.C21H18FN3O5.C20H17FN2O3S.CH4/c1-32-26(31)22-13-21(25(28)30)20-12-18(11-16-7-9-19(27)10-8-16)14-29-23(20)24(22)33-15-17-5-3-2-4-6-17;1-32-26(31)22-13-21(25(29)30)20-12-18(11-16-7-9-19(27)10-8-16)14-28-23(20)24(22)33-15-17-5-3-2-4-6-17;1-12(27)25-26-21(28)17-10-18(22(29)31-3)20(30-2)19-16(17)9-14(11-24-19)8-13-4-6-15(23)7-5-13;1-11(26)24-25-20(28)16-9-17(21(29)30-2)19(27)18-15(16)8-13(10-23-18)7-12-3-5-14(22)6-4-12;1-25-18-16(20(24)26-2)9-15(19(22)27)14-8-12(10-23-17(14)18)7-11-3-5-13(21)6-4-11;/h2-10,12-14H,11,15H2,1H3,(H2,28,30);2-10,12-14H,11,15H2,1H3,(H,29,30);4-7,9-11H,8H2,1-3H3,(H,25,27)(H,26,28);3-6,8-10,27H,7H2,1-2H3,(H,24,26)(H,25,28);3-6,8-10H,7H2,1-2H3,(H2,22,27);1H4.
What are the key properties of 3-[(4-fluorophenyl)methyl]-7-methoxycarbonyl-8-phenylmethoxyquinoline-5-carboxylic acid;methane;methyl 5-(acetamidocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 5-(acetamidocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 5-carbamothioyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 5-carbamoyl-3-[(4-fluorophenyl)methyl]-8-phenylmethoxyquinoline-7-carboxylate?
3-[(4-fluorophenyl)methyl]-7-methoxycarbonyl-8-phenylmethoxyquinoline-5-carboxylic acid;methane;methyl 5-(acetamidocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 5-(acetamidocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 5-carbamothioyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 5-carbamoyl-3-[(4-fluorophenyl)methyl]-8-phenylmethoxyquinoline-7-carboxylate has a molecular weight of 2127.19 g/mol, XLogP of 18.27, 28 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-7-methoxycarbonyl-8-phenylmethoxyquinoline-5-carboxylic acid;methane;methyl 5-(acetamidocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 5-(acetamidocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 5-carbamothioyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 5-carbamoyl-3-[(4-fluorophenyl)methyl]-8-phenylmethoxyquinoline-7-carboxylate is sourced from PubChem (CID 157468048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).