diacetyloxyboranyl 7-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate

C18H16BF2NO8 — CID 156731669

IUPACdiacetyloxyboranyl 7-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate
SMILESCOc1c(F)ccc2c(=O)c(C(=O)OB(OC(C)=O)OC(C)=O)cn([C@@H]3C[C@@H]3F)c12
InChIInChI=1S/C18H16BF2NO8/c1-8(23)28-19(29-9(2)24)30-18(26)11-7-22(14-6-13(14)21)15-10(16(11)25)4-5-12(20)17(15)27-3/h4-5,7,13-14H,6H2,1-3H3/t13-,14+/m0/s1
InChIKeyCRJOFRRGXKDNBE-UONOGXRCSA-N
MW423.13 g/mol
LogP1.70
Rot. Bonds6

About diacetyloxyboranyl 7-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate

diacetyloxyboranyl 7-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate (PubChem CID 156731669) has the molecular formula C18H16BF2NO8 and a molecular weight of 423.13 g/mol. Its IUPAC name is diacetyloxyboranyl 7-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Namediacetyloxyboranyl 7-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate
PubChem CID156731669
Molecular FormulaC18H16BF2NO8
Molecular Weight423.13 g/mol
Exact Mass423.09
IUPAC Namediacetyloxyboranyl 7-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate
SMILESCOc1c(F)ccc2c(=O)c(C(=O)OB(OC(C)=O)OC(C)=O)cn([C@@H]3C[C@@H]3F)c12
InChIInChI=1S/C18H16BF2NO8/c1-8(23)28-19(29-9(2)24)30-18(26)11-7-22(14-6-13(14)21)15-10(16(11)25)4-5-12(20)17(15)27-3/h4-5,7,13-14H,6H2,1-3H3/t13-,14+/m0/s1
InChIKeyCRJOFRRGXKDNBE-UONOGXRCSA-N
XLogP1.70
TPSA110.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.13
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

7-fluoro-1-(2-fluorocyclopropyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 23507775
difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate
CID 12993653
7-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carbaldehyde
CID 88965440
difluoroboranyl 1-(2-fluorocyclopropyl)-8-methoxy-7-(7-methyl-5-azaspiro[2.4]heptan-5-yl)-4-oxoquinoline-3-carboxylate
CID 145481931
7-fluoro-1-[(1S,2R)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 174404376
3-acetyl-5-amino-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-7-methylquinolin-4-one
CID 54221242
1-(2-fluorocyclopropyl)-8-methoxy-7-(7-methyl-5-azaspiro[2.4]heptan-5-yl)-4-oxoquinoline-3-carboxylic acid
CID 145481933
ethyl 6,7-difluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate
CID 70114932
ethyl 7,8-dichloro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate
CID 67270782
ethyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate
CID 70114933
6-fluoro-1-(2-fluorocyclopropyl)-8-methoxy-7-[7-methyl-7-(methylamino)-5-azaspiro[2.4]heptan-5-yl]-4-oxoquinoline-3-carboxylic acid
CID 143332510
ethyl 6-amino-7-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methoxy-5-nitro-4-oxoquinoline-3-carboxylate
CID 67271602

Frequently Asked Questions

What is the IUPAC name of diacetyloxyboranyl 7-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate?
The IUPAC name of diacetyloxyboranyl 7-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate (CID 156731669) is diacetyloxyboranyl 7-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for diacetyloxyboranyl 7-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate?
The canonical SMILES for diacetyloxyboranyl 7-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate is COc1c(F)ccc2c(=O)c(C(=O)OB(OC(C)=O)OC(C)=O)cn([C@@H]3C[C@@H]3F)c12.
What is the InChIKey of diacetyloxyboranyl 7-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate?
The InChIKey is CRJOFRRGXKDNBE-UONOGXRCSA-N. The full InChI is InChI=1S/C18H16BF2NO8/c1-8(23)28-19(29-9(2)24)30-18(26)11-7-22(14-6-13(14)21)15-10(16(11)25)4-5-12(20)17(15)27-3/h4-5,7,13-14H,6H2,1-3H3/t13-,14+/m0/s1.
What are the key properties of diacetyloxyboranyl 7-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate?
diacetyloxyboranyl 7-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate has a molecular weight of 423.13 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diacetyloxyboranyl 7-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 156731669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).