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

C22H21F3N4O3 — CID 18985335

IUPACethyl 6,8-difluoro-1-(5-fluoro-2-pyridinyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(F)cn2)c2c(F)c(N3CCN(C)CC3)c(F)cc2c1=O
InChIInChI=1S/C22H21F3N4O3/c1-3-32-22(31)15-12-29(17-5-4-13(23)11-26-17)19-14(21(15)30)10-16(24)20(18(19)25)28-8-6-27(2)7-9-28/h4-5,10-12H,3,6-9H2,1-2H3
InChIKeyBZQZRUOLUBBHJM-UHFFFAOYSA-N
MW446.43 g/mol
LogP2.73
Rot. Bonds4

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

ethyl 6,8-difluoro-1-(5-fluoro-2-pyridinyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate (PubChem CID 18985335) 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-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6,8-difluoro-1-(5-fluoro-2-pyridinyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
PubChem CID18985335
Molecular FormulaC22H21F3N4O3
Molecular Weight446.43 g/mol
Exact Mass446.16
IUPAC Nameethyl 6,8-difluoro-1-(5-fluoro-2-pyridinyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(F)cn2)c2c(F)c(N3CCN(C)CC3)c(F)cc2c1=O
InChIInChI=1S/C22H21F3N4O3/c1-3-32-22(31)15-12-29(17-5-4-13(23)11-26-17)19-14(21(15)30)10-16(24)20(18(19)25)28-8-6-27(2)7-9-28/h4-5,10-12H,3,6-9H2,1-2H3
InChIKeyBZQZRUOLUBBHJM-UHFFFAOYSA-N
XLogP2.73
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 6,8-difluoro-1-(5-fluoro-2-pyridinyl)-7-(4-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-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 6,8-difluoro-1-(5-fluoro-2-pyridinyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate (CID 18985335) is ethyl 6,8-difluoro-1-(5-fluoro-2-pyridinyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6,8-difluoro-1-(5-fluoro-2-pyridinyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 6,8-difluoro-1-(5-fluoro-2-pyridinyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(-c2ccc(F)cn2)c2c(F)c(N3CCN(C)CC3)c(F)cc2c1=O.
What is the InChIKey of ethyl 6,8-difluoro-1-(5-fluoro-2-pyridinyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate?
The InChIKey is BZQZRUOLUBBHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3/c1-3-32-22(31)15-12-29(17-5-4-13(23)11-26-17)19-14(21(15)30)10-16(24)20(18(19)25)28-8-6-27(2)7-9-28/h4-5,10-12H,3,6-9H2,1-2H3.
What are the key properties of ethyl 6,8-difluoro-1-(5-fluoro-2-pyridinyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate?
ethyl 6,8-difluoro-1-(5-fluoro-2-pyridinyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate has a molecular weight of 446.43 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 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-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 18985335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).