6,7-difluoro-1-[[(1R,2S)-2-fluorocyclopropyl]amino]-8-methoxy-4-oxoquinoline-3-carbaldehyde ditetrafluoroborate

C14H11B2F11N2O3-2 — CID 87353102

IUPAC6,7-difluoro-1-[[(1R,2S)-2-fluorocyclopropyl]amino]-8-methoxy-4-oxoquinoline-3-carbaldehyde ditetrafluoroborate
SMILESCOc1c(F)c(F)cc2c(=O)c(C=O)cn(N[C@@H]3C[C@@H]3F)c12.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C14H11F3N2O3.2BF4/c1-22-14-11(17)9(16)2-7-12(14)19(18-10-3-8(10)15)4-6(5-20)13(7)21;2*2-1(3,4)5/h2,4-5,8,10,18H,3H2,1H3;;/q;2*-1/t8-,10+;;/m0../s1
InChIKeyMBMGQAQCTXIKJC-UQZKZZBYSA-N
MW485.86 g/mol
LogP4.35
Rot. Bonds4

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

6,7-difluoro-1-[[(1R,2S)-2-fluorocyclopropyl]amino]-8-methoxy-4-oxoquinoline-3-carbaldehyde ditetrafluoroborate (PubChem CID 87353102) has the molecular formula C14H11B2F11N2O3-2 and a molecular weight of 485.86 g/mol. Its IUPAC name is 6,7-difluoro-1-[[(1R,2S)-2-fluorocyclopropyl]amino]-8-methoxy-4-oxoquinoline-3-carbaldehyde ditetrafluoroborate.

Molecular Properties

Compound Name6,7-difluoro-1-[[(1R,2S)-2-fluorocyclopropyl]amino]-8-methoxy-4-oxoquinoline-3-carbaldehyde ditetrafluoroborate
PubChem CID87353102
Molecular FormulaC14H11B2F11N2O3-2
Molecular Weight485.86 g/mol
Exact Mass486.08
IUPAC Name6,7-difluoro-1-[[(1R,2S)-2-fluorocyclopropyl]amino]-8-methoxy-4-oxoquinoline-3-carbaldehyde ditetrafluoroborate
SMILESCOc1c(F)c(F)cc2c(=O)c(C=O)cn(N[C@@H]3C[C@@H]3F)c12.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C14H11F3N2O3.2BF4/c1-22-14-11(17)9(16)2-7-12(14)19(18-10-3-8(10)15)4-6(5-20)13(7)21;2*2-1(3,4)5/h2,4-5,8,10,18H,3H2,1H3;;/q;2*-1/t8-,10+;;/m0../s1
InChIKeyMBMGQAQCTXIKJC-UQZKZZBYSA-N
XLogP4.35
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.86
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carbaldehyde
CID 89425117
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
1-cyclopropyl-6-fluoro-8-methoxy-7-methyl-4-oxoquinoline-3-carbaldehyde
CID 143437109
boric acid;1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 66924300
1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxamide
CID 24952472
difluoroboranyl 1-ethyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 57131028
7,8,12-trifluoro-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carbaldehyde
CID 91493022
7-[(4S)-4-amino-6-azaspiro[2.6]nonan-6-yl]-6-fluoro-1-[(2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carbaldehyde
CID 142805109
cyclopropyl 1-ethyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 68801881
ethyl 1-[[(1R,2S)-2-fluorocyclopropyl]amino]-8-methoxy-4-oxoquinoline-3-carboxylate
CID 150893862
ethyl 1-ethyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 14099128

Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-1-[[(1R,2S)-2-fluorocyclopropyl]amino]-8-methoxy-4-oxoquinoline-3-carbaldehyde ditetrafluoroborate?
The IUPAC name of 6,7-difluoro-1-[[(1R,2S)-2-fluorocyclopropyl]amino]-8-methoxy-4-oxoquinoline-3-carbaldehyde ditetrafluoroborate (CID 87353102) is 6,7-difluoro-1-[[(1R,2S)-2-fluorocyclopropyl]amino]-8-methoxy-4-oxoquinoline-3-carbaldehyde ditetrafluoroborate.
What is the SMILES notation for 6,7-difluoro-1-[[(1R,2S)-2-fluorocyclopropyl]amino]-8-methoxy-4-oxoquinoline-3-carbaldehyde ditetrafluoroborate?
The canonical SMILES for 6,7-difluoro-1-[[(1R,2S)-2-fluorocyclopropyl]amino]-8-methoxy-4-oxoquinoline-3-carbaldehyde ditetrafluoroborate is COc1c(F)c(F)cc2c(=O)c(C=O)cn(N[C@@H]3C[C@@H]3F)c12.F[B-](F)(F)F.F[B-](F)(F)F.
What is the InChIKey of 6,7-difluoro-1-[[(1R,2S)-2-fluorocyclopropyl]amino]-8-methoxy-4-oxoquinoline-3-carbaldehyde ditetrafluoroborate?
The InChIKey is MBMGQAQCTXIKJC-UQZKZZBYSA-N. The full InChI is InChI=1S/C14H11F3N2O3.2BF4/c1-22-14-11(17)9(16)2-7-12(14)19(18-10-3-8(10)15)4-6(5-20)13(7)21;2*2-1(3,4)5/h2,4-5,8,10,18H,3H2,1H3;;/q;2*-1/t8-,10+;;/m0../s1.
What are the key properties of 6,7-difluoro-1-[[(1R,2S)-2-fluorocyclopropyl]amino]-8-methoxy-4-oxoquinoline-3-carbaldehyde ditetrafluoroborate?
6,7-difluoro-1-[[(1R,2S)-2-fluorocyclopropyl]amino]-8-methoxy-4-oxoquinoline-3-carbaldehyde ditetrafluoroborate has a molecular weight of 485.86 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluoro-1-[[(1R,2S)-2-fluorocyclopropyl]amino]-8-methoxy-4-oxoquinoline-3-carbaldehyde ditetrafluoroborate is sourced from PubChem (CID 87353102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).