difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate

C14H9BF5NO4 — CID 12993653

IUPACdifluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate
SMILESCOc1c(F)c(F)cc2c(=O)c(C(=O)OB(F)F)cn([C@@H]3C[C@@H]3F)c12
InChIInChI=1S/C14H9BF5NO4/c1-24-13-10(18)8(17)2-5-11(13)21(9-3-7(9)16)4-6(12(5)22)14(23)25-15(19)20/h2,4,7,9H,3H2,1H3/t7-,9+/m0/s1
InChIKeyOGYDWXGJDJERBV-IONNQARKSA-N
MW361.03 g/mol
LogP2.65
Rot. Bonds4

About difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate

difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate (PubChem CID 12993653) has the molecular formula C14H9BF5NO4 and a molecular weight of 361.03 g/mol. Its IUPAC name is difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Namedifluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate
PubChem CID12993653
Molecular FormulaC14H9BF5NO4
Molecular Weight361.03 g/mol
Exact Mass361.05
IUPAC Namedifluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate
SMILESCOc1c(F)c(F)cc2c(=O)c(C(=O)OB(F)F)cn([C@@H]3C[C@@H]3F)c12
InChIInChI=1S/C14H9BF5NO4/c1-24-13-10(18)8(17)2-5-11(13)21(9-3-7(9)16)4-6(12(5)22)14(23)25-15(19)20/h2,4,7,9H,3H2,1H3/t7-,9+/m0/s1
InChIKeyOGYDWXGJDJERBV-IONNQARKSA-N
XLogP2.65
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.03
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

difluoroboranyl 1-ethyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 57131028
diacetyloxyboranyl 7-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate
CID 156731669
difluoroboranyl 1-cyclopropyl-8-(difluoromethoxy)-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 15282972
7-[(3S,4S)-3-amino-4-ethylpyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate;difluoroboranyl 7-[(3R,4S)-3-ethyl-4-methylpyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate;(3R,4S)-3-ethyl-4-methylpyrrolidine;methanol;iodide
CID 157413037
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
difluoroboranyl 1-(2-fluorocyclopropyl)-8-methoxy-7-(7-methyl-5-azaspiro[2.4]heptan-5-yl)-4-oxoquinoline-3-carboxylate
CID 145481931
difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate;(3S,4S)-N-methyl-1-[(1R)-1-phenylethyl]-4-propan-2-ylpyrrolidin-3-amine
CID 91536700
7-[3a-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;tert-butyl N-(2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl)carbamate;difluoroboranyl 7-[3a-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate;difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate;methanol
CID 161394137
boric acid;1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 66924300
7-[(3S,4S)-3-amino-4-(fluoromethyl)-3-methylpyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;tert-butyl N-[(3S,4S)-4-(fluoromethyl)-3-methylpyrrolidin-3-yl]carbamate;difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate
CID 159767643
1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxamide
CID 24952472

Frequently Asked Questions

What is the IUPAC name of difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate?
The IUPAC name of difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate (CID 12993653) is difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate?
The canonical SMILES for difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate is COc1c(F)c(F)cc2c(=O)c(C(=O)OB(F)F)cn([C@@H]3C[C@@H]3F)c12.
What is the InChIKey of difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate?
The InChIKey is OGYDWXGJDJERBV-IONNQARKSA-N. The full InChI is InChI=1S/C14H9BF5NO4/c1-24-13-10(18)8(17)2-5-11(13)21(9-3-7(9)16)4-6(12(5)22)14(23)25-15(19)20/h2,4,7,9H,3H2,1H3/t7-,9+/m0/s1.
What are the key properties of difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate?
difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate has a molecular weight of 361.03 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 12993653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).