difluoroboranyl 1-(2-fluorocyclopropyl)-8-methoxy-7-(7-methyl-5-azaspiro[2.4]heptan-5-yl)-4-oxoquinoline-3-carboxylate

C21H22BF3N2O4 — CID 145481931

IUPACdifluoroboranyl 1-(2-fluorocyclopropyl)-8-methoxy-7-(7-methyl-5-azaspiro[2.4]heptan-5-yl)-4-oxoquinoline-3-carboxylate
SMILESCOc1c(N2CC(C)C3(CC3)C2)ccc2c(=O)c(C(=O)OB(F)F)cn(C3CC3F)c12
InChIInChI=1S/C21H22BF3N2O4/c1-11-8-26(10-21(11)5-6-21)15-4-3-12-17(19(15)30-2)27(16-7-14(16)23)9-13(18(12)28)20(29)31-22(24)25/h3-4,9,11,14,16H,5-8,10H2,1-2H3
InChIKeyDMWJNWKZYHAKBE-UHFFFAOYSA-N
MW434.22 g/mol
LogP3.61
Rot. Bonds5

About difluoroboranyl 1-(2-fluorocyclopropyl)-8-methoxy-7-(7-methyl-5-azaspiro[2.4]heptan-5-yl)-4-oxoquinoline-3-carboxylate

difluoroboranyl 1-(2-fluorocyclopropyl)-8-methoxy-7-(7-methyl-5-azaspiro[2.4]heptan-5-yl)-4-oxoquinoline-3-carboxylate (PubChem CID 145481931) has the molecular formula C21H22BF3N2O4 and a molecular weight of 434.22 g/mol. Its IUPAC name is difluoroboranyl 1-(2-fluorocyclopropyl)-8-methoxy-7-(7-methyl-5-azaspiro[2.4]heptan-5-yl)-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Namedifluoroboranyl 1-(2-fluorocyclopropyl)-8-methoxy-7-(7-methyl-5-azaspiro[2.4]heptan-5-yl)-4-oxoquinoline-3-carboxylate
PubChem CID145481931
Molecular FormulaC21H22BF3N2O4
Molecular Weight434.22 g/mol
Exact Mass434.16
IUPAC Namedifluoroboranyl 1-(2-fluorocyclopropyl)-8-methoxy-7-(7-methyl-5-azaspiro[2.4]heptan-5-yl)-4-oxoquinoline-3-carboxylate
SMILESCOc1c(N2CC(C)C3(CC3)C2)ccc2c(=O)c(C(=O)OB(F)F)cn(C3CC3F)c12
InChIInChI=1S/C21H22BF3N2O4/c1-11-8-26(10-21(11)5-6-21)15-4-3-12-17(19(15)30-2)27(16-7-14(16)23)9-13(18(12)28)20(29)31-22(24)25/h3-4,9,11,14,16H,5-8,10H2,1-2H3
InChIKeyDMWJNWKZYHAKBE-UHFFFAOYSA-N
XLogP3.61
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.22
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze difluoroboranyl 1-(2-fluorocyclopropyl)-8-methoxy-7-(7-methyl-5-azaspiro[2.4]heptan-5-yl)-4-oxoquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-fluorocyclopropyl)-8-methoxy-7-(7-methyl-5-azaspiro[2.4]heptan-5-yl)-4-oxoquinoline-3-carboxylic acid
CID 145481933
difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate
CID 12993653
diacetyloxyboranyl 7-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate
CID 156731669
7-fluoro-1-(2-fluorocyclopropyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 23507775
methyl 7-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate
CID 71016760
7-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 10138233
difluoroboranyl 7-(3-acetamidopyrrolidin-1-yl)-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylate
CID 10716842
difluoroboranyl 7-[(3S)-3-acetamidopyrrolidin-1-yl]-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylate
CID 10811869
7-[(3S)-3-amino-5-methylpiperidin-1-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 134692782
7-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carbaldehyde
CID 88965440
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

Frequently Asked Questions

What is the IUPAC name of difluoroboranyl 1-(2-fluorocyclopropyl)-8-methoxy-7-(7-methyl-5-azaspiro[2.4]heptan-5-yl)-4-oxoquinoline-3-carboxylate?
The IUPAC name of difluoroboranyl 1-(2-fluorocyclopropyl)-8-methoxy-7-(7-methyl-5-azaspiro[2.4]heptan-5-yl)-4-oxoquinoline-3-carboxylate (CID 145481931) is difluoroboranyl 1-(2-fluorocyclopropyl)-8-methoxy-7-(7-methyl-5-azaspiro[2.4]heptan-5-yl)-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for difluoroboranyl 1-(2-fluorocyclopropyl)-8-methoxy-7-(7-methyl-5-azaspiro[2.4]heptan-5-yl)-4-oxoquinoline-3-carboxylate?
The canonical SMILES for difluoroboranyl 1-(2-fluorocyclopropyl)-8-methoxy-7-(7-methyl-5-azaspiro[2.4]heptan-5-yl)-4-oxoquinoline-3-carboxylate is COc1c(N2CC(C)C3(CC3)C2)ccc2c(=O)c(C(=O)OB(F)F)cn(C3CC3F)c12.
What is the InChIKey of difluoroboranyl 1-(2-fluorocyclopropyl)-8-methoxy-7-(7-methyl-5-azaspiro[2.4]heptan-5-yl)-4-oxoquinoline-3-carboxylate?
The InChIKey is DMWJNWKZYHAKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BF3N2O4/c1-11-8-26(10-21(11)5-6-21)15-4-3-12-17(19(15)30-2)27(16-7-14(16)23)9-13(18(12)28)20(29)31-22(24)25/h3-4,9,11,14,16H,5-8,10H2,1-2H3.
What are the key properties of difluoroboranyl 1-(2-fluorocyclopropyl)-8-methoxy-7-(7-methyl-5-azaspiro[2.4]heptan-5-yl)-4-oxoquinoline-3-carboxylate?
difluoroboranyl 1-(2-fluorocyclopropyl)-8-methoxy-7-(7-methyl-5-azaspiro[2.4]heptan-5-yl)-4-oxoquinoline-3-carboxylate has a molecular weight of 434.22 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for difluoroboranyl 1-(2-fluorocyclopropyl)-8-methoxy-7-(7-methyl-5-azaspiro[2.4]heptan-5-yl)-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 145481931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).