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

C28H26FN3O5 — CID 23543915

IUPACethyl 1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C28H26FN3O5/c1-2-36-28(35)24-25(30-13-15-31(16-14-30)26(33)23-8-5-17-37-23)21-6-3-4-7-22(21)32(27(24)34)18-19-9-11-20(29)12-10-19/h3-12,17H,2,13-16,18H2,1H3
InChIKeyVLXCLXLEXRCRCY-UHFFFAOYSA-N
MW503.53 g/mol
LogP3.92
Rot. Bonds6

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

ethyl 1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate (PubChem CID 23543915) has the molecular formula C28H26FN3O5 and a molecular weight of 503.53 g/mol. Its IUPAC name is ethyl 1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate
PubChem CID23543915
Molecular FormulaC28H26FN3O5
Molecular Weight503.53 g/mol
Exact Mass503.19
IUPAC Nameethyl 1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C28H26FN3O5/c1-2-36-28(35)24-25(30-13-15-31(16-14-30)26(33)23-8-5-17-37-23)21-6-3-4-7-22(21)32(27(24)34)18-19-9-11-20(29)12-10-19/h3-12,17H,2,13-16,18H2,1H3
InChIKeyVLXCLXLEXRCRCY-UHFFFAOYSA-N
XLogP3.92
TPSA84.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate (CID 23543915) is ethyl 1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate is CCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(Cc2ccc(F)cc2)c1=O.
What is the InChIKey of ethyl 1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate?
The InChIKey is VLXCLXLEXRCRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O5/c1-2-36-28(35)24-25(30-13-15-31(16-14-30)26(33)23-8-5-17-37-23)21-6-3-4-7-22(21)32(27(24)34)18-19-9-11-20(29)12-10-19/h3-12,17H,2,13-16,18H2,1H3.
What are the key properties of ethyl 1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate?
ethyl 1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate has a molecular weight of 503.53 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate is sourced from PubChem (CID 23543915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).