ethyl 6,7-bis[(1R,2S)-1,2-difluorocyclopropyl]-8-methyl-5-nitro-4-oxo-1H-quinoline-3-carboxylate

C19H16F4N2O5 — CID 67617891

IUPACethyl 6,7-bis[(1R,2S)-1,2-difluorocyclopropyl]-8-methyl-5-nitro-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2c(C)c([C@]3(F)C[C@@H]3F)c([C@]3(F)C[C@@H]3F)c([N+](=O)[O-])c2c1=O
InChIInChI=1S/C19H16F4N2O5/c1-3-30-17(27)8-6-24-14-7(2)12(18(22)4-9(18)20)13(19(23)5-10(19)21)15(25(28)29)11(14)16(8)26/h6,9-10H,3-5H2,1-2H3,(H,24,26)/t9-,10-,18-,19-/m0/s1
InChIKeyUDXXOHOWGNRAJE-HHGXJENYSA-N
MW428.34 g/mol
LogP3.73
Rot. Bonds5

About ethyl 6,7-bis[(1R,2S)-1,2-difluorocyclopropyl]-8-methyl-5-nitro-4-oxo-1H-quinoline-3-carboxylate

ethyl 6,7-bis[(1R,2S)-1,2-difluorocyclopropyl]-8-methyl-5-nitro-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 67617891) has the molecular formula C19H16F4N2O5 and a molecular weight of 428.34 g/mol. Its IUPAC name is ethyl 6,7-bis[(1R,2S)-1,2-difluorocyclopropyl]-8-methyl-5-nitro-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6,7-bis[(1R,2S)-1,2-difluorocyclopropyl]-8-methyl-5-nitro-4-oxo-1H-quinoline-3-carboxylate
PubChem CID67617891
Molecular FormulaC19H16F4N2O5
Molecular Weight428.34 g/mol
Exact Mass428.10
IUPAC Nameethyl 6,7-bis[(1R,2S)-1,2-difluorocyclopropyl]-8-methyl-5-nitro-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2c(C)c([C@]3(F)C[C@@H]3F)c([C@]3(F)C[C@@H]3F)c([N+](=O)[O-])c2c1=O
InChIInChI=1S/C19H16F4N2O5/c1-3-30-17(27)8-6-24-14-7(2)12(18(22)4-9(18)20)13(19(23)5-10(19)21)15(25(28)29)11(14)16(8)26/h6,9-10H,3-5H2,1-2H3,(H,24,26)/t9-,10-,18-,19-/m0/s1
InChIKeyUDXXOHOWGNRAJE-HHGXJENYSA-N
XLogP3.73
TPSA102.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.34
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 6,7-bis[(1R,2S)-1,2-difluorocyclopropyl]-8-methyl-5-nitro-4-oxo-1H-quinoline-3-carboxylate with MolForge

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Related Compounds

ethyl 5-(1-aminocyclopropyl)-6,7,8-trifluoro-4-oxo-1H-quinoline-3-carboxylate
CID 70440355
ethyl 8-nitro-4-oxo-1H-quinoline-3-carboxylate
CID 734639
CID 89301109
CID 89301109
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
ethyl 10-hydroxy-7-nitro-4-oxo-1H-1,10-phenanthrolin-10-ium-3-carboxylate
CID 142621096
ethyl 8-bromo-4,9-dioxo-1H-cyclohepta[b]pyridine-3-carboxylate
CID 13121315
ethyl 8-bromo-5-chloro-6-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 104725011
ethyl 5-bromo-3-fluoro-2-nitrobenzoate
CID 134633551
ethyl 3-bromo-2-nitrobenzoate
CID 46311278
ethyl 4-oxo-8-propan-2-yl-1H-quinoline-3-carboxylate
CID 735355
ethyl 8-hydroxy-7-methoxy-4-oxo-1H-quinoline-3-carboxylate
CID 15675226
ethyl 5-chloro-6-fluoro-4-oxo-1H-quinoline-3-carboxylate
CID 14519549

Frequently Asked Questions

What is the IUPAC name of ethyl 6,7-bis[(1R,2S)-1,2-difluorocyclopropyl]-8-methyl-5-nitro-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 6,7-bis[(1R,2S)-1,2-difluorocyclopropyl]-8-methyl-5-nitro-4-oxo-1H-quinoline-3-carboxylate (CID 67617891) is ethyl 6,7-bis[(1R,2S)-1,2-difluorocyclopropyl]-8-methyl-5-nitro-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6,7-bis[(1R,2S)-1,2-difluorocyclopropyl]-8-methyl-5-nitro-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 6,7-bis[(1R,2S)-1,2-difluorocyclopropyl]-8-methyl-5-nitro-4-oxo-1H-quinoline-3-carboxylate is CCOC(=O)c1c[nH]c2c(C)c([C@]3(F)C[C@@H]3F)c([C@]3(F)C[C@@H]3F)c([N+](=O)[O-])c2c1=O.
What is the InChIKey of ethyl 6,7-bis[(1R,2S)-1,2-difluorocyclopropyl]-8-methyl-5-nitro-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is UDXXOHOWGNRAJE-HHGXJENYSA-N. The full InChI is InChI=1S/C19H16F4N2O5/c1-3-30-17(27)8-6-24-14-7(2)12(18(22)4-9(18)20)13(19(23)5-10(19)21)15(25(28)29)11(14)16(8)26/h6,9-10H,3-5H2,1-2H3,(H,24,26)/t9-,10-,18-,19-/m0/s1.
What are the key properties of ethyl 6,7-bis[(1R,2S)-1,2-difluorocyclopropyl]-8-methyl-5-nitro-4-oxo-1H-quinoline-3-carboxylate?
ethyl 6,7-bis[(1R,2S)-1,2-difluorocyclopropyl]-8-methyl-5-nitro-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 428.34 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,7-bis[(1R,2S)-1,2-difluorocyclopropyl]-8-methyl-5-nitro-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 67617891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).