methyl 5-[(2-amino-2-oxoethyl)carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-methoxypropanoylamino)quinoline-7-carboxylate

C66H60F3N7O16 — CID 158505050

IUPACmethyl 5-[(2-amino-2-oxoethyl)carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-methoxypropanoylamino)quinoline-7-carboxylate
SMILESCOC(=O)c1cc(C(=O)NCC(N)=O)c2cc(Cc3ccc(F)cc3)cnc2c1O.COC(=O)c1cc(C(=O)N[C@@H](C)C(=O)OC)c2cc(Cc3ccc(F)cc3)cnc2c1O.COCCC(=O)Nc1cc(C(=O)OC)c(O)c2ncc(Cc3ccc(F)cc3)cc12
InChIInChI=1S/C23H21FN2O6.C22H21FN2O5.C21H18FN3O5/c1-12(22(29)31-2)26-21(28)17-10-18(23(30)32-3)20(27)19-16(17)9-14(11-25-19)8-13-4-6-15(24)7-5-13;1-29-8-7-19(26)25-18-11-17(22(28)30-2)21(27)20-16(18)10-14(12-24-20)9-13-3-5-15(23)6-4-13;1-30-21(29)16-8-15(20(28)25-10-17(23)26)14-7-12(9-24-18(14)19(16)27)6-11-2-4-13(22)5-3-11/h4-7,9-12,27H,8H2,1-3H3,(H,26,28);3-6,10-12,27H,7-9H2,1-2H3,(H,25,26);2-5,7-9,27H,6,10H2,1H3,(H2,23,26)(H,25,28)/t12-;;/m0../s1
InChIKeyHKJCTNQKRDTKLL-LTCKWSDVSA-N
MW1264.23 g/mol
LogP7.85
Rot. Bonds19

About methyl 5-[(2-amino-2-oxoethyl)carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-methoxypropanoylamino)quinoline-7-carboxylate

methyl 5-[(2-amino-2-oxoethyl)carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-methoxypropanoylamino)quinoline-7-carboxylate (PubChem CID 158505050) has the molecular formula C66H60F3N7O16 and a molecular weight of 1264.23 g/mol. Its IUPAC name is methyl 5-[(2-amino-2-oxoethyl)carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-methoxypropanoylamino)quinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2-amino-2-oxoethyl)carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-methoxypropanoylamino)quinoline-7-carboxylate
PubChem CID158505050
Molecular FormulaC66H60F3N7O16
Molecular Weight1264.23 g/mol
Exact Mass1263.40
IUPAC Namemethyl 5-[(2-amino-2-oxoethyl)carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-methoxypropanoylamino)quinoline-7-carboxylate
SMILESCOC(=O)c1cc(C(=O)NCC(N)=O)c2cc(Cc3ccc(F)cc3)cnc2c1O.COC(=O)c1cc(C(=O)N[C@@H](C)C(=O)OC)c2cc(Cc3ccc(F)cc3)cnc2c1O.COCCC(=O)Nc1cc(C(=O)OC)c(O)c2ncc(Cc3ccc(F)cc3)cc12
InChIInChI=1S/C23H21FN2O6.C22H21FN2O5.C21H18FN3O5/c1-12(22(29)31-2)26-21(28)17-10-18(23(30)32-3)20(27)19-16(17)9-14(11-25-19)8-13-4-6-15(24)7-5-13;1-29-8-7-19(26)25-18-11-17(22(28)30-2)21(27)20-16(18)10-14(12-24-20)9-13-3-5-15(23)6-4-13;1-30-21(29)16-8-15(20(28)25-10-17(23)26)14-7-12(9-24-18(14)19(16)27)6-11-2-4-13(22)5-3-11/h4-7,9-12,27H,8H2,1-3H3,(H,26,28);3-6,10-12,27H,7-9H2,1-2H3,(H,25,26);2-5,7-9,27H,6,10H2,1H3,(H2,23,26)(H,25,28)/t12-;;/m0../s1
InChIKeyHKJCTNQKRDTKLL-LTCKWSDVSA-N
XLogP7.85
TPSA344.18 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001264.23
LogP ≤ 57.85
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze methyl 5-[(2-amino-2-oxoethyl)carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-methoxypropanoylamino)quinoline-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-amino-2-oxoethyl)carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-methoxypropanoylamino)quinoline-7-carboxylate?
The IUPAC name of methyl 5-[(2-amino-2-oxoethyl)carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-methoxypropanoylamino)quinoline-7-carboxylate (CID 158505050) is methyl 5-[(2-amino-2-oxoethyl)carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-methoxypropanoylamino)quinoline-7-carboxylate.
What is the SMILES notation for methyl 5-[(2-amino-2-oxoethyl)carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-methoxypropanoylamino)quinoline-7-carboxylate?
The canonical SMILES for methyl 5-[(2-amino-2-oxoethyl)carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-methoxypropanoylamino)quinoline-7-carboxylate is COC(=O)c1cc(C(=O)NCC(N)=O)c2cc(Cc3ccc(F)cc3)cnc2c1O.COC(=O)c1cc(C(=O)N[C@@H](C)C(=O)OC)c2cc(Cc3ccc(F)cc3)cnc2c1O.COCCC(=O)Nc1cc(C(=O)OC)c(O)c2ncc(Cc3ccc(F)cc3)cc12.
What is the InChIKey of methyl 5-[(2-amino-2-oxoethyl)carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-methoxypropanoylamino)quinoline-7-carboxylate?
The InChIKey is HKJCTNQKRDTKLL-LTCKWSDVSA-N. The full InChI is InChI=1S/C23H21FN2O6.C22H21FN2O5.C21H18FN3O5/c1-12(22(29)31-2)26-21(28)17-10-18(23(30)32-3)20(27)19-16(17)9-14(11-25-19)8-13-4-6-15(24)7-5-13;1-29-8-7-19(26)25-18-11-17(22(28)30-2)21(27)20-16(18)10-14(12-24-20)9-13-3-5-15(23)6-4-13;1-30-21(29)16-8-15(20(28)25-10-17(23)26)14-7-12(9-24-18(14)19(16)27)6-11-2-4-13(22)5-3-11/h4-7,9-12,27H,8H2,1-3H3,(H,26,28);3-6,10-12,27H,7-9H2,1-2H3,(H,25,26);2-5,7-9,27H,6,10H2,1H3,(H2,23,26)(H,25,28)/t12-;;/m0../s1.
What are the key properties of methyl 5-[(2-amino-2-oxoethyl)carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-methoxypropanoylamino)quinoline-7-carboxylate?
methyl 5-[(2-amino-2-oxoethyl)carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-methoxypropanoylamino)quinoline-7-carboxylate has a molecular weight of 1264.23 g/mol, XLogP of 7.85, 19 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-amino-2-oxoethyl)carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-methoxypropanoylamino)quinoline-7-carboxylate is sourced from PubChem (CID 158505050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).