8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-7-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)quinoline-3-carboxylic acid

C19H16ClF2N3O3 — CID 54361192

IUPAC8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-7-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)quinoline-3-carboxylic acid
SMILESO=C(O)c1cn([C@@H]2C[C@@H]2F)c2c(Cl)c(N3CC4=C(CNC4)C3)c(F)cc2c1=O
InChIInChI=1S/C19H16ClF2N3O3/c20-15-16-10(18(26)11(19(27)28)7-25(16)14-2-12(14)21)1-13(22)17(15)24-5-8-3-23-4-9(8)6-24/h1,7,12,14,23H,2-6H2,(H,27,28)/t12-,14+/m0/s1
InChIKeyUMPPYKWIZQHDTA-GXTWGEPZSA-N
MW407.80 g/mol
LogP2.49
Rot. Bonds3

About 8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-7-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)quinoline-3-carboxylic acid

8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-7-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)quinoline-3-carboxylic acid (PubChem CID 54361192) has the molecular formula C19H16ClF2N3O3 and a molecular weight of 407.80 g/mol. Its IUPAC name is 8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-7-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-7-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)quinoline-3-carboxylic acid
PubChem CID54361192
Molecular FormulaC19H16ClF2N3O3
Molecular Weight407.80 g/mol
Exact Mass407.08
IUPAC Name8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-7-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)quinoline-3-carboxylic acid
SMILESO=C(O)c1cn([C@@H]2C[C@@H]2F)c2c(Cl)c(N3CC4=C(CNC4)C3)c(F)cc2c1=O
InChIInChI=1S/C19H16ClF2N3O3/c20-15-16-10(18(26)11(19(27)28)7-25(16)14-2-12(14)21)1-13(22)17(15)24-5-8-3-23-4-9(8)6-24/h1,7,12,14,23H,2-6H2,(H,27,28)/t12-,14+/m0/s1
InChIKeyUMPPYKWIZQHDTA-GXTWGEPZSA-N
XLogP2.49
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.80
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-7-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)quinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

7-(3-aminopyrrolidin-1-yl)-8-chloro-6-fluoro-1-(2-fluorocyclopropyl)-4-oxoquinoline-3-carboxylic acid
CID 54267722
7-(4-amino-3,3-dimethylpyrrolidin-1-yl)-8-chloro-6-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
CID 68546781
8-chloro-7-[(3R,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
CID 66704877
8-chloro-6-fluoro-1-[(1S,2R)-2-fluorocyclopropyl]-7-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 10096830
1-tert-butyl-6,8-difluoro-4-oxo-7-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)quinoline-3-carboxylic acid
CID 67940770
8-chloro-6-fluoro-1-[(1S,2R)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
CID 142660303
8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
CID 22866889
7-(3-amino-4-ethoxyiminopiperidin-1-yl)-8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
CID 141346469
6,8-difluoro-1-(2-fluoroethyl)-4-oxo-7-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)quinoline-3-carboxylic acid
CID 19908251
6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 18664094
CID 87873503
CID 87873503
7-(azepan-1-yl)-8-chloro-6-fluoro-1-methyl-4-oxoquinoline-3-carboxylic acid
CID 25124186

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-7-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)quinoline-3-carboxylic acid?
The IUPAC name of 8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-7-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)quinoline-3-carboxylic acid (CID 54361192) is 8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-7-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)quinoline-3-carboxylic acid.
What is the SMILES notation for 8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-7-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)quinoline-3-carboxylic acid?
The canonical SMILES for 8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-7-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)quinoline-3-carboxylic acid is O=C(O)c1cn([C@@H]2C[C@@H]2F)c2c(Cl)c(N3CC4=C(CNC4)C3)c(F)cc2c1=O.
What is the InChIKey of 8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-7-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)quinoline-3-carboxylic acid?
The InChIKey is UMPPYKWIZQHDTA-GXTWGEPZSA-N. The full InChI is InChI=1S/C19H16ClF2N3O3/c20-15-16-10(18(26)11(19(27)28)7-25(16)14-2-12(14)21)1-13(22)17(15)24-5-8-3-23-4-9(8)6-24/h1,7,12,14,23H,2-6H2,(H,27,28)/t12-,14+/m0/s1.
What are the key properties of 8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-7-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)quinoline-3-carboxylic acid?
8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-7-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)quinoline-3-carboxylic acid has a molecular weight of 407.80 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-7-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)quinoline-3-carboxylic acid is sourced from PubChem (CID 54361192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).