methyl 3-[(4-fluorophenyl)methyl]-5-(4-formylpiperazine-1-carbonyl)-8-hydroxyquinoline-7-carboxylate

C24H22FN3O5 — CID 87717733

IUPACmethyl 3-[(4-fluorophenyl)methyl]-5-(4-formylpiperazine-1-carbonyl)-8-hydroxyquinoline-7-carboxylate
SMILESCOC(=O)c1cc(C(=O)N2CCN(C=O)CC2)c2cc(Cc3ccc(F)cc3)cnc2c1O
InChIInChI=1S/C24H22FN3O5/c1-33-24(32)20-12-19(23(31)28-8-6-27(14-29)7-9-28)18-11-16(13-26-21(18)22(20)30)10-15-2-4-17(25)5-3-15/h2-5,11-14,30H,6-10H2,1H3
InChIKeyCVFTYTNPVNGLCS-UHFFFAOYSA-N
MW451.45 g/mol
LogP2.37
Rot. Bonds5

About methyl 3-[(4-fluorophenyl)methyl]-5-(4-formylpiperazine-1-carbonyl)-8-hydroxyquinoline-7-carboxylate

methyl 3-[(4-fluorophenyl)methyl]-5-(4-formylpiperazine-1-carbonyl)-8-hydroxyquinoline-7-carboxylate (PubChem CID 87717733) has the molecular formula C24H22FN3O5 and a molecular weight of 451.45 g/mol. Its IUPAC name is methyl 3-[(4-fluorophenyl)methyl]-5-(4-formylpiperazine-1-carbonyl)-8-hydroxyquinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-fluorophenyl)methyl]-5-(4-formylpiperazine-1-carbonyl)-8-hydroxyquinoline-7-carboxylate
PubChem CID87717733
Molecular FormulaC24H22FN3O5
Molecular Weight451.45 g/mol
Exact Mass451.15
IUPAC Namemethyl 3-[(4-fluorophenyl)methyl]-5-(4-formylpiperazine-1-carbonyl)-8-hydroxyquinoline-7-carboxylate
SMILESCOC(=O)c1cc(C(=O)N2CCN(C=O)CC2)c2cc(Cc3ccc(F)cc3)cnc2c1O
InChIInChI=1S/C24H22FN3O5/c1-33-24(32)20-12-19(23(31)28-8-6-27(14-29)7-9-28)18-11-16(13-26-21(18)22(20)30)10-15-2-4-17(25)5-3-15/h2-5,11-14,30H,6-10H2,1H3
InChIKeyCVFTYTNPVNGLCS-UHFFFAOYSA-N
XLogP2.37
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(thiomorpholine-4-carbonyl)quinoline-7-carboxylate
CID 68820424
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[4-(2-methoxyethyl)piperazine-1-carbonyl]quinoline-7-carboxylate
CID 152573569
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxy-2-oxoacetyl)quinoline-7-carboxylate
CID 68820578
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(methylaminocarbamoyl)quinoline-7-carboxylate
CID 68822421
methyl 3-[(4-fluorophenyl)methyl]-5-[(furan-2-carbonylamino)carbamoyl]-8-hydroxyquinoline-7-carboxylate
CID 68819922
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-hydroxypropylcarbamoyl)quinoline-7-carboxylate
CID 59696263
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[[methyl(methylcarbamoyl)amino]carbamoyl]quinoline-7-carboxylate
CID 68857767
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[2-(2-hydroxyethoxy)ethylcarbamoyl]quinoline-7-carboxylate
CID 68819898
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(methanesulfonamido)quinoline-7-carboxylate
CID 68821465
methyl 5-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
CID 59696420
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(2-methoxyacetyl)amino]quinoline-7-carboxylate
CID 59696459
methyl 5-(ethylcarbamoylamino)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
CID 91534837

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-fluorophenyl)methyl]-5-(4-formylpiperazine-1-carbonyl)-8-hydroxyquinoline-7-carboxylate?
The IUPAC name of methyl 3-[(4-fluorophenyl)methyl]-5-(4-formylpiperazine-1-carbonyl)-8-hydroxyquinoline-7-carboxylate (CID 87717733) is methyl 3-[(4-fluorophenyl)methyl]-5-(4-formylpiperazine-1-carbonyl)-8-hydroxyquinoline-7-carboxylate.
What is the SMILES notation for methyl 3-[(4-fluorophenyl)methyl]-5-(4-formylpiperazine-1-carbonyl)-8-hydroxyquinoline-7-carboxylate?
The canonical SMILES for methyl 3-[(4-fluorophenyl)methyl]-5-(4-formylpiperazine-1-carbonyl)-8-hydroxyquinoline-7-carboxylate is COC(=O)c1cc(C(=O)N2CCN(C=O)CC2)c2cc(Cc3ccc(F)cc3)cnc2c1O.
What is the InChIKey of methyl 3-[(4-fluorophenyl)methyl]-5-(4-formylpiperazine-1-carbonyl)-8-hydroxyquinoline-7-carboxylate?
The InChIKey is CVFTYTNPVNGLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O5/c1-33-24(32)20-12-19(23(31)28-8-6-27(14-29)7-9-28)18-11-16(13-26-21(18)22(20)30)10-15-2-4-17(25)5-3-15/h2-5,11-14,30H,6-10H2,1H3.
What are the key properties of methyl 3-[(4-fluorophenyl)methyl]-5-(4-formylpiperazine-1-carbonyl)-8-hydroxyquinoline-7-carboxylate?
methyl 3-[(4-fluorophenyl)methyl]-5-(4-formylpiperazine-1-carbonyl)-8-hydroxyquinoline-7-carboxylate has a molecular weight of 451.45 g/mol, XLogP of 2.37, 5 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]-5-(4-formylpiperazine-1-carbonyl)-8-hydroxyquinoline-7-carboxylate is sourced from PubChem (CID 87717733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).