methyl 1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate

C27H24FN3O5 — CID 142188083

IUPACmethyl 1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate
SMILESCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C27H24FN3O5/c1-35-27(34)23-24(29-12-14-30(15-13-29)25(32)22-7-4-16-36-22)20-5-2-3-6-21(20)31(26(23)33)17-18-8-10-19(28)11-9-18/h2-11,16H,12-15,17H2,1H3
InChIKeyJIFIGTKRTKAZBJ-UHFFFAOYSA-N
MW489.50 g/mol
LogP3.53
Rot. Bonds5

About methyl 1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate

methyl 1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate (PubChem CID 142188083) has the molecular formula C27H24FN3O5 and a molecular weight of 489.50 g/mol. Its IUPAC name is methyl 1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate
PubChem CID142188083
Molecular FormulaC27H24FN3O5
Molecular Weight489.50 g/mol
Exact Mass489.17
IUPAC Namemethyl 1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate
SMILESCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C27H24FN3O5/c1-35-27(34)23-24(29-12-14-30(15-13-29)25(32)22-7-4-16-36-22)20-5-2-3-6-21(20)31(26(23)33)17-18-8-10-19(28)11-9-18/h2-11,16H,12-15,17H2,1H3
InChIKeyJIFIGTKRTKAZBJ-UHFFFAOYSA-N
XLogP3.53
TPSA84.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate?
The IUPAC name of methyl 1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate (CID 142188083) is methyl 1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate.
What is the SMILES notation for methyl 1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate?
The canonical SMILES for methyl 1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate is COC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(Cc2ccc(F)cc2)c1=O.
What is the InChIKey of methyl 1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate?
The InChIKey is JIFIGTKRTKAZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O5/c1-35-27(34)23-24(29-12-14-30(15-13-29)25(32)22-7-4-16-36-22)20-5-2-3-6-21(20)31(26(23)33)17-18-8-10-19(28)11-9-18/h2-11,16H,12-15,17H2,1H3.
What are the key properties of methyl 1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate?
methyl 1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate has a molecular weight of 489.50 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate is sourced from PubChem (CID 142188083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).