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

C22H22F2N4O3 — CID 18985304

IUPACethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(F)cn2)c2cc(N3CCNC(C)C3)c(F)cc2c1=O
InChIInChI=1S/C22H22F2N4O3/c1-3-31-22(30)16-12-28(20-5-4-14(23)10-26-20)18-9-19(17(24)8-15(18)21(16)29)27-7-6-25-13(2)11-27/h4-5,8-10,12-13,25H,3,6-7,11H2,1-2H3
InChIKeyDMHNCSFVQOCIMS-UHFFFAOYSA-N
MW428.44 g/mol
LogP2.64
Rot. Bonds4

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

ethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate (PubChem CID 18985304) has the molecular formula C22H22F2N4O3 and a molecular weight of 428.44 g/mol. Its IUPAC name is ethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
PubChem CID18985304
Molecular FormulaC22H22F2N4O3
Molecular Weight428.44 g/mol
Exact Mass428.17
IUPAC Nameethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(F)cn2)c2cc(N3CCNC(C)C3)c(F)cc2c1=O
InChIInChI=1S/C22H22F2N4O3/c1-3-31-22(30)16-12-28(20-5-4-14(23)10-26-20)18-9-19(17(24)8-15(18)21(16)29)27-7-6-25-13(2)11-27/h4-5,8-10,12-13,25H,3,6-7,11H2,1-2H3
InChIKeyDMHNCSFVQOCIMS-UHFFFAOYSA-N
XLogP2.64
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 52.64
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)-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate (CID 18985304) is ethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(-c2ccc(F)cn2)c2cc(N3CCNC(C)C3)c(F)cc2c1=O.
What is the InChIKey of ethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate?
The InChIKey is DMHNCSFVQOCIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O3/c1-3-31-22(30)16-12-28(20-5-4-14(23)10-26-20)18-9-19(17(24)8-15(18)21(16)29)27-7-6-25-13(2)11-27/h4-5,8-10,12-13,25H,3,6-7,11H2,1-2H3.
What are the key properties of ethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate?
ethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate has a molecular weight of 428.44 g/mol, XLogP of 2.64, 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)-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 18985304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).