methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]quinoline-7-carboxylate

C23H21FN2O6 — CID 59696243

IUPACmethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]quinoline-7-carboxylate
SMILESCOC(=O)c1cc(C(=O)NC(C)C(=O)OC)c2cc(Cc3ccc(F)cc3)cnc2c1O
InChIInChI=1S/C23H21FN2O6/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/h4-7,9-12,27H,8H2,1-3H3,(H,26,28)
InChIKeyRZEGDVIKMAJKNA-UHFFFAOYSA-N
MW440.43 g/mol
LogP2.75
Rot. Bonds6

About methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]quinoline-7-carboxylate

methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]quinoline-7-carboxylate (PubChem CID 59696243) has the molecular formula C23H21FN2O6 and a molecular weight of 440.43 g/mol. Its IUPAC name is methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]quinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]quinoline-7-carboxylate
PubChem CID59696243
Molecular FormulaC23H21FN2O6
Molecular Weight440.43 g/mol
Exact Mass440.14
IUPAC Namemethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]quinoline-7-carboxylate
SMILESCOC(=O)c1cc(C(=O)NC(C)C(=O)OC)c2cc(Cc3ccc(F)cc3)cnc2c1O
InChIInChI=1S/C23H21FN2O6/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/h4-7,9-12,27H,8H2,1-3H3,(H,26,28)
InChIKeyRZEGDVIKMAJKNA-UHFFFAOYSA-N
XLogP2.75
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]quinoline-7-carboxylate?
The IUPAC name of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]quinoline-7-carboxylate (CID 59696243) is methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]quinoline-7-carboxylate.
What is the SMILES notation for methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]quinoline-7-carboxylate?
The canonical SMILES for methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]quinoline-7-carboxylate is COC(=O)c1cc(C(=O)NC(C)C(=O)OC)c2cc(Cc3ccc(F)cc3)cnc2c1O.
What is the InChIKey of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]quinoline-7-carboxylate?
The InChIKey is RZEGDVIKMAJKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O6/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/h4-7,9-12,27H,8H2,1-3H3,(H,26,28).
What are the key properties of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]quinoline-7-carboxylate?
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]quinoline-7-carboxylate has a molecular weight of 440.43 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]quinoline-7-carboxylate is sourced from PubChem (CID 59696243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).