ethyl 7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate

C23H23F3N4O3 — CID 18985307

IUPACethyl 7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(F)cn2)c2c(F)c(N3CC(C)NC(C)C3)c(F)cc2c1=O
InChIInChI=1S/C23H23F3N4O3/c1-4-33-23(32)16-11-30(18-6-5-14(24)8-27-18)20-15(22(16)31)7-17(25)21(19(20)26)29-9-12(2)28-13(3)10-29/h5-8,11-13,28H,4,9-10H2,1-3H3
InChIKeyRFSQSDCRLRGUCS-UHFFFAOYSA-N
MW460.46 g/mol
LogP3.17
Rot. Bonds4

About ethyl 7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate

ethyl 7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate (PubChem CID 18985307) has the molecular formula C23H23F3N4O3 and a molecular weight of 460.46 g/mol. Its IUPAC name is ethyl 7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate
PubChem CID18985307
Molecular FormulaC23H23F3N4O3
Molecular Weight460.46 g/mol
Exact Mass460.17
IUPAC Nameethyl 7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(F)cn2)c2c(F)c(N3CC(C)NC(C)C3)c(F)cc2c1=O
InChIInChI=1S/C23H23F3N4O3/c1-4-33-23(32)16-11-30(18-6-5-14(24)8-27-18)20-15(22(16)31)7-17(25)21(19(20)26)29-9-12(2)28-13(3)10-29/h5-8,11-13,28H,4,9-10H2,1-3H3
InChIKeyRFSQSDCRLRGUCS-UHFFFAOYSA-N
XLogP3.17
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate (CID 18985307) is ethyl 7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(-c2ccc(F)cn2)c2c(F)c(N3CC(C)NC(C)C3)c(F)cc2c1=O.
What is the InChIKey of ethyl 7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate?
The InChIKey is RFSQSDCRLRGUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O3/c1-4-33-23(32)16-11-30(18-6-5-14(24)8-27-18)20-15(22(16)31)7-17(25)21(19(20)26)29-9-12(2)28-13(3)10-29/h5-8,11-13,28H,4,9-10H2,1-3H3.
What are the key properties of ethyl 7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate?
ethyl 7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate has a molecular weight of 460.46 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 18985307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).