ethyl 7-(6-amino-5-cyano-3-pyridinyl)-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylate

C22H19FN4O3 — CID 71289876

IUPACethyl 7-(6-amino-5-cyano-3-pyridinyl)-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2c(C)c(-c3cnc(N)c(C#N)c3)c(F)cc2c1=O
InChIInChI=1S/C22H19FN4O3/c1-3-30-22(29)16-10-27(14-4-5-14)19-11(2)18(17(23)7-15(19)20(16)28)13-6-12(8-24)21(25)26-9-13/h6-7,9-10,14H,3-5H2,1-2H3,(H2,25,26)
InChIKeyKSCIWOWHMHPRBH-UHFFFAOYSA-N
MW406.42 g/mol
LogP3.48
Rot. Bonds4

About ethyl 7-(6-amino-5-cyano-3-pyridinyl)-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylate

ethyl 7-(6-amino-5-cyano-3-pyridinyl)-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylate (PubChem CID 71289876) has the molecular formula C22H19FN4O3 and a molecular weight of 406.42 g/mol. Its IUPAC name is ethyl 7-(6-amino-5-cyano-3-pyridinyl)-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-(6-amino-5-cyano-3-pyridinyl)-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylate
PubChem CID71289876
Molecular FormulaC22H19FN4O3
Molecular Weight406.42 g/mol
Exact Mass406.14
IUPAC Nameethyl 7-(6-amino-5-cyano-3-pyridinyl)-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2c(C)c(-c3cnc(N)c(C#N)c3)c(F)cc2c1=O
InChIInChI=1S/C22H19FN4O3/c1-3-30-22(29)16-10-27(14-4-5-14)19-11(2)18(17(23)7-15(19)20(16)28)13-6-12(8-24)21(25)26-9-13/h6-7,9-10,14H,3-5H2,1-2H3,(H2,25,26)
InChIKeyKSCIWOWHMHPRBH-UHFFFAOYSA-N
XLogP3.48
TPSA111.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 7-(6-amino-5-cyano-3-pyridinyl)-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-cyclopropyl-6,8-difluoro-7-iodo-4-oxoquinoline-3-carboxylate
CID 10669733
ethyl 8-bromo-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 11046932
ethyl 1-cyclopropyl-8-ethenyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 19371459
ethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylate
CID 14422906
ethyl 8-cyano-6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate
CID 59306516
ethyl 6,7-difluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate
CID 70114932
ethyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate
CID 70114933
ethyl 1-cyclopropyl-7,8-difluoro-6-nitro-4-oxoquinoline-3-carboxylate
CID 139840412
ethyl 8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate
CID 18333191
ethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 14422910
ethyl (4R,6R)-12-cyclopropyl-18-fluoro-4-hydroxy-15-oxo-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),8,10,13,16-pentaene-14-carboxylate
CID 66600360
ethyl 1-cyclopropyl-7,8,9-trifluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate
CID 18549164

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(6-amino-5-cyano-3-pyridinyl)-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 7-(6-amino-5-cyano-3-pyridinyl)-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylate (CID 71289876) is ethyl 7-(6-amino-5-cyano-3-pyridinyl)-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-(6-amino-5-cyano-3-pyridinyl)-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 7-(6-amino-5-cyano-3-pyridinyl)-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C2CC2)c2c(C)c(-c3cnc(N)c(C#N)c3)c(F)cc2c1=O.
What is the InChIKey of ethyl 7-(6-amino-5-cyano-3-pyridinyl)-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylate?
The InChIKey is KSCIWOWHMHPRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3/c1-3-30-22(29)16-10-27(14-4-5-14)19-11(2)18(17(23)7-15(19)20(16)28)13-6-12(8-24)21(25)26-9-13/h6-7,9-10,14H,3-5H2,1-2H3,(H2,25,26).
What are the key properties of ethyl 7-(6-amino-5-cyano-3-pyridinyl)-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylate?
ethyl 7-(6-amino-5-cyano-3-pyridinyl)-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylate has a molecular weight of 406.42 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(6-amino-5-cyano-3-pyridinyl)-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 71289876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).