ethyl 6-amino-7-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methoxy-5-nitro-4-oxoquinoline-3-carboxylate

C16H15F2N3O6 — CID 67271602

IUPACethyl 6-amino-7-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methoxy-5-nitro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn([C@@H]2C[C@H]2F)c2c(OC)c(F)c(N)c([N+](=O)[O-])c2c1=O
InChIInChI=1S/C16H15F2N3O6/c1-3-27-16(23)6-5-20(8-4-7(8)17)13-9(14(6)22)12(21(24)25)11(19)10(18)15(13)26-2/h5,7-8H,3-4,19H2,1-2H3/t7-,8-/m1/s1
InChIKeyJRKQOUQKCIKTTI-HTQZYQBOSA-N
MW383.31 g/mol
LogP2.10
Rot. Bonds5

About ethyl 6-amino-7-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methoxy-5-nitro-4-oxoquinoline-3-carboxylate

ethyl 6-amino-7-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methoxy-5-nitro-4-oxoquinoline-3-carboxylate (PubChem CID 67271602) has the molecular formula C16H15F2N3O6 and a molecular weight of 383.31 g/mol. Its IUPAC name is ethyl 6-amino-7-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methoxy-5-nitro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-7-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methoxy-5-nitro-4-oxoquinoline-3-carboxylate
PubChem CID67271602
Molecular FormulaC16H15F2N3O6
Molecular Weight383.31 g/mol
Exact Mass383.09
IUPAC Nameethyl 6-amino-7-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methoxy-5-nitro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn([C@@H]2C[C@H]2F)c2c(OC)c(F)c(N)c([N+](=O)[O-])c2c1=O
InChIInChI=1S/C16H15F2N3O6/c1-3-27-16(23)6-5-20(8-4-7(8)17)13-9(14(6)22)12(21(24)25)11(19)10(18)15(13)26-2/h5,7-8H,3-4,19H2,1-2H3/t7-,8-/m1/s1
InChIKeyJRKQOUQKCIKTTI-HTQZYQBOSA-N
XLogP2.10
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.31
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 6-amino-7-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methoxy-5-nitro-4-oxoquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5,6,7,8-tetrafluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate
CID 67771319
3-acetyl-5-amino-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-7-methylquinolin-4-one
CID 54221242
ethyl 6,7-difluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate
CID 70114932
ethyl 7-fluoro-1-(2-fluorocyclopropyl)-5-hydroxy-8-methyl-4-oxoquinoline-3-carboxylate
CID 77257437
ethyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate
CID 70114933
ethyl 8-cyano-6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate
CID 59306516
11-ethoxycarbonyl-6,7-difluoro-2-methyl-8-nitro-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-4-carboxylic acid
CID 139620093
ethyl 7,8-dichloro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate
CID 67270782
ethyl 5-amino-1-benzyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 59002850
ethyl 5-amino-1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 14127986
difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate
CID 12993653
ethyl 1-cyclopropyl-7,8-difluoro-6-nitro-4-oxoquinoline-3-carboxylate
CID 139840412

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-7-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methoxy-5-nitro-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 6-amino-7-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methoxy-5-nitro-4-oxoquinoline-3-carboxylate (CID 67271602) is ethyl 6-amino-7-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methoxy-5-nitro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-7-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methoxy-5-nitro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 6-amino-7-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methoxy-5-nitro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn([C@@H]2C[C@H]2F)c2c(OC)c(F)c(N)c([N+](=O)[O-])c2c1=O.
What is the InChIKey of ethyl 6-amino-7-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methoxy-5-nitro-4-oxoquinoline-3-carboxylate?
The InChIKey is JRKQOUQKCIKTTI-HTQZYQBOSA-N. The full InChI is InChI=1S/C16H15F2N3O6/c1-3-27-16(23)6-5-20(8-4-7(8)17)13-9(14(6)22)12(21(24)25)11(19)10(18)15(13)26-2/h5,7-8H,3-4,19H2,1-2H3/t7-,8-/m1/s1.
What are the key properties of ethyl 6-amino-7-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methoxy-5-nitro-4-oxoquinoline-3-carboxylate?
ethyl 6-amino-7-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methoxy-5-nitro-4-oxoquinoline-3-carboxylate has a molecular weight of 383.31 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-7-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methoxy-5-nitro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 67271602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).