ethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylate

C20H18FN3O7 — CID 14422906

IUPACethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2c([N+](=O)[O-])c(C(C#N)C(=O)OCC)c(F)cc2c1=O
InChIInChI=1S/C20H18FN3O7/c1-3-30-19(26)12(8-22)15-14(21)7-11-16(17(15)24(28)29)23(10-5-6-10)9-13(18(11)25)20(27)31-4-2/h7,9-10,12H,3-6H2,1-2H3
InChIKeyFQAOTAYWTUIOSA-UHFFFAOYSA-N
MW431.38 g/mol
LogP2.73
Rot. Bonds7

About ethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylate

ethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylate (PubChem CID 14422906) has the molecular formula C20H18FN3O7 and a molecular weight of 431.38 g/mol. Its IUPAC name is ethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylate
PubChem CID14422906
Molecular FormulaC20H18FN3O7
Molecular Weight431.38 g/mol
Exact Mass431.11
IUPAC Nameethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2c([N+](=O)[O-])c(C(C#N)C(=O)OCC)c(F)cc2c1=O
InChIInChI=1S/C20H18FN3O7/c1-3-30-19(26)12(8-22)15-14(21)7-11-16(17(15)24(28)29)23(10-5-6-10)9-13(18(11)25)20(27)31-4-2/h7,9-10,12H,3-6H2,1-2H3
InChIKeyFQAOTAYWTUIOSA-UHFFFAOYSA-N
XLogP2.73
TPSA141.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.38
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylate (CID 14422906) is ethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C2CC2)c2c([N+](=O)[O-])c(C(C#N)C(=O)OCC)c(F)cc2c1=O.
What is the InChIKey of ethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylate?
The InChIKey is FQAOTAYWTUIOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O7/c1-3-30-19(26)12(8-22)15-14(21)7-11-16(17(15)24(28)29)23(10-5-6-10)9-13(18(11)25)20(27)31-4-2/h7,9-10,12H,3-6H2,1-2H3.
What are the key properties of ethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylate?
ethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylate has a molecular weight of 431.38 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 14422906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).