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

C23H24F2N4O3 — CID 18985330

IUPACethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-5-methyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(F)cn2)c2cc(N3CCNC(C)C3)c(F)c(C)c2c1=O
InChIInChI=1S/C23H24F2N4O3/c1-4-32-23(31)16-12-29(19-6-5-15(24)10-27-19)17-9-18(28-8-7-26-13(2)11-28)21(25)14(3)20(17)22(16)30/h5-6,9-10,12-13,26H,4,7-8,11H2,1-3H3
InChIKeyIFGARGVOJCRVQX-UHFFFAOYSA-N
MW442.47 g/mol
LogP2.95
Rot. Bonds4

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

ethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-5-methyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate (PubChem CID 18985330) has the molecular formula C23H24F2N4O3 and a molecular weight of 442.47 g/mol. Its IUPAC name is ethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-5-methyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-5-methyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
PubChem CID18985330
Molecular FormulaC23H24F2N4O3
Molecular Weight442.47 g/mol
Exact Mass442.18
IUPAC Nameethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-5-methyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(F)cn2)c2cc(N3CCNC(C)C3)c(F)c(C)c2c1=O
InChIInChI=1S/C23H24F2N4O3/c1-4-32-23(31)16-12-29(19-6-5-15(24)10-27-19)17-9-18(28-8-7-26-13(2)11-28)21(25)14(3)20(17)22(16)30/h5-6,9-10,12-13,26H,4,7-8,11H2,1-3H3
InChIKeyIFGARGVOJCRVQX-UHFFFAOYSA-N
XLogP2.95
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-5-methyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-5-methyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate (CID 18985330) is ethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-5-methyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-5-methyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-5-methyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(-c2ccc(F)cn2)c2cc(N3CCNC(C)C3)c(F)c(C)c2c1=O.
What is the InChIKey of ethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-5-methyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate?
The InChIKey is IFGARGVOJCRVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O3/c1-4-32-23(31)16-12-29(19-6-5-15(24)10-27-19)17-9-18(28-8-7-26-13(2)11-28)21(25)14(3)20(17)22(16)30/h5-6,9-10,12-13,26H,4,7-8,11H2,1-3H3.
What are the key properties of ethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-5-methyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate?
ethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-5-methyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate has a molecular weight of 442.47 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-5-methyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 18985330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).