ethyl 7-(4-benzylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate

C26H28FN3O3 — CID 90666269

IUPACethyl 7-(4-benzylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O
InChIInChI=1S/C26H28FN3O3/c1-2-33-26(32)21-17-30(19-8-9-19)23-15-24(22(27)14-20(23)25(21)31)29-12-10-28(11-13-29)16-18-6-4-3-5-7-18/h3-7,14-15,17,19H,2,8-13,16H2,1H3
InChIKeyUWSUZJJYVZMHAR-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.97
Rot. Bonds6

About ethyl 7-(4-benzylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate

ethyl 7-(4-benzylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate (PubChem CID 90666269) has the molecular formula C26H28FN3O3 and a molecular weight of 449.53 g/mol. Its IUPAC name is ethyl 7-(4-benzylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-(4-benzylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
PubChem CID90666269
Molecular FormulaC26H28FN3O3
Molecular Weight449.53 g/mol
Exact Mass449.21
IUPAC Nameethyl 7-(4-benzylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O
InChIInChI=1S/C26H28FN3O3/c1-2-33-26(32)21-17-30(19-8-9-19)23-15-24(22(27)14-20(23)25(21)31)29-12-10-28(11-13-29)16-18-6-4-3-5-7-18/h3-7,14-15,17,19H,2,8-13,16H2,1H3
InChIKeyUWSUZJJYVZMHAR-UHFFFAOYSA-N
XLogP3.97
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(4-benzylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 7-(4-benzylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate (CID 90666269) is ethyl 7-(4-benzylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-(4-benzylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 7-(4-benzylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O.
What is the InChIKey of ethyl 7-(4-benzylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate?
The InChIKey is UWSUZJJYVZMHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O3/c1-2-33-26(32)21-17-30(19-8-9-19)23-15-24(22(27)14-20(23)25(21)31)29-12-10-28(11-13-29)16-18-6-4-3-5-7-18/h3-7,14-15,17,19H,2,8-13,16H2,1H3.
What are the key properties of ethyl 7-(4-benzylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate?
ethyl 7-(4-benzylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 449.53 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(4-benzylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 90666269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).