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

C22H21F3N4O3 — CID 18985322

IUPACethyl 6,8-difluoro-1-(5-fluoro-2-pyridinyl)-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(F)cn2)c2c(F)c(N3CCNC(C)C3)c(F)cc2c1=O
InChIInChI=1S/C22H21F3N4O3/c1-3-32-22(31)15-11-29(17-5-4-13(23)9-27-17)19-14(21(15)30)8-16(24)20(18(19)25)28-7-6-26-12(2)10-28/h4-5,8-9,11-12,26H,3,6-7,10H2,1-2H3
InChIKeyJXVKDWCRJULEBH-UHFFFAOYSA-N
MW446.43 g/mol
LogP2.78
Rot. Bonds4

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

ethyl 6,8-difluoro-1-(5-fluoro-2-pyridinyl)-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate (PubChem CID 18985322) has the molecular formula C22H21F3N4O3 and a molecular weight of 446.43 g/mol. Its IUPAC name is ethyl 6,8-difluoro-1-(5-fluoro-2-pyridinyl)-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6,8-difluoro-1-(5-fluoro-2-pyridinyl)-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
PubChem CID18985322
Molecular FormulaC22H21F3N4O3
Molecular Weight446.43 g/mol
Exact Mass446.16
IUPAC Nameethyl 6,8-difluoro-1-(5-fluoro-2-pyridinyl)-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(F)cn2)c2c(F)c(N3CCNC(C)C3)c(F)cc2c1=O
InChIInChI=1S/C22H21F3N4O3/c1-3-32-22(31)15-11-29(17-5-4-13(23)9-27-17)19-14(21(15)30)8-16(24)20(18(19)25)28-7-6-26-12(2)10-28/h4-5,8-9,11-12,26H,3,6-7,10H2,1-2H3
InChIKeyJXVKDWCRJULEBH-UHFFFAOYSA-N
XLogP2.78
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6,8-difluoro-1-(5-fluoro-2-pyridinyl)-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 6,8-difluoro-1-(5-fluoro-2-pyridinyl)-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate (CID 18985322) is ethyl 6,8-difluoro-1-(5-fluoro-2-pyridinyl)-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6,8-difluoro-1-(5-fluoro-2-pyridinyl)-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 6,8-difluoro-1-(5-fluoro-2-pyridinyl)-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(-c2ccc(F)cn2)c2c(F)c(N3CCNC(C)C3)c(F)cc2c1=O.
What is the InChIKey of ethyl 6,8-difluoro-1-(5-fluoro-2-pyridinyl)-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate?
The InChIKey is JXVKDWCRJULEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3/c1-3-32-22(31)15-11-29(17-5-4-13(23)9-27-17)19-14(21(15)30)8-16(24)20(18(19)25)28-7-6-26-12(2)10-28/h4-5,8-9,11-12,26H,3,6-7,10H2,1-2H3.
What are the key properties of ethyl 6,8-difluoro-1-(5-fluoro-2-pyridinyl)-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate?
ethyl 6,8-difluoro-1-(5-fluoro-2-pyridinyl)-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate has a molecular weight of 446.43 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,8-difluoro-1-(5-fluoro-2-pyridinyl)-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 18985322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).