methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(4-methylpiperazine-1-carbonyl)quinoline-7-carboxylate

C24H24FN3O4 — CID 59696255

IUPACmethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(4-methylpiperazine-1-carbonyl)quinoline-7-carboxylate
SMILESCOC(=O)c1cc(C(=O)N2CCN(C)CC2)c2cc(Cc3ccc(F)cc3)cnc2c1O
InChIInChI=1S/C24H24FN3O4/c1-27-7-9-28(10-8-27)23(30)19-13-20(24(31)32-2)22(29)21-18(19)12-16(14-26-21)11-15-3-5-17(25)6-4-15/h3-6,12-14,29H,7-11H2,1-2H3
InChIKeyPMPIPFPKVYLUNR-UHFFFAOYSA-N
MW437.47 g/mol
LogP2.84
Rot. Bonds4

About methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(4-methylpiperazine-1-carbonyl)quinoline-7-carboxylate

methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(4-methylpiperazine-1-carbonyl)quinoline-7-carboxylate (PubChem CID 59696255) has the molecular formula C24H24FN3O4 and a molecular weight of 437.47 g/mol. Its IUPAC name is methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(4-methylpiperazine-1-carbonyl)quinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(4-methylpiperazine-1-carbonyl)quinoline-7-carboxylate
PubChem CID59696255
Molecular FormulaC24H24FN3O4
Molecular Weight437.47 g/mol
Exact Mass437.18
IUPAC Namemethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(4-methylpiperazine-1-carbonyl)quinoline-7-carboxylate
SMILESCOC(=O)c1cc(C(=O)N2CCN(C)CC2)c2cc(Cc3ccc(F)cc3)cnc2c1O
InChIInChI=1S/C24H24FN3O4/c1-27-7-9-28(10-8-27)23(30)19-13-20(24(31)32-2)22(29)21-18(19)12-16(14-26-21)11-15-3-5-17(25)6-4-15/h3-6,12-14,29H,7-11H2,1-2H3
InChIKeyPMPIPFPKVYLUNR-UHFFFAOYSA-N
XLogP2.84
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(4-methylpiperazine-1-carbonyl)quinoline-7-carboxylate?
The IUPAC name of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(4-methylpiperazine-1-carbonyl)quinoline-7-carboxylate (CID 59696255) is methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(4-methylpiperazine-1-carbonyl)quinoline-7-carboxylate.
What is the SMILES notation for methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(4-methylpiperazine-1-carbonyl)quinoline-7-carboxylate?
The canonical SMILES for methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(4-methylpiperazine-1-carbonyl)quinoline-7-carboxylate is COC(=O)c1cc(C(=O)N2CCN(C)CC2)c2cc(Cc3ccc(F)cc3)cnc2c1O.
What is the InChIKey of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(4-methylpiperazine-1-carbonyl)quinoline-7-carboxylate?
The InChIKey is PMPIPFPKVYLUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O4/c1-27-7-9-28(10-8-27)23(30)19-13-20(24(31)32-2)22(29)21-18(19)12-16(14-26-21)11-15-3-5-17(25)6-4-15/h3-6,12-14,29H,7-11H2,1-2H3.
What are the key properties of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(4-methylpiperazine-1-carbonyl)quinoline-7-carboxylate?
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(4-methylpiperazine-1-carbonyl)quinoline-7-carboxylate has a molecular weight of 437.47 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(4-methylpiperazine-1-carbonyl)quinoline-7-carboxylate is sourced from PubChem (CID 59696255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).