8-chloro-7-[(3R,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid

C21H21ClF3N3O3 — CID 66704877

IUPAC8-chloro-7-[(3R,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn([C@@H]2C[C@@H]2F)c2c(Cl)c(N3C[C@@H](CNC4CC4)[C@H](F)C3)c(F)cc2c1=O
InChIInChI=1S/C21H21ClF3N3O3/c22-17-18-11(20(29)12(21(30)31)7-28(18)16-4-13(16)23)3-14(24)19(17)27-6-9(15(25)8-27)5-26-10-1-2-10/h3,7,9-10,13,15-16,26H,1-2,4-6,8H2,(H,30,31)/t9-,13+,15-,16-/m1/s1
InChIKeyFCPGYXMBVQSZAH-IUTBJCTISA-N
MW455.86 g/mol
LogP3.30
Rot. Bonds6

About 8-chloro-7-[(3R,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid

8-chloro-7-[(3R,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 66704877) has the molecular formula C21H21ClF3N3O3 and a molecular weight of 455.86 g/mol. Its IUPAC name is 8-chloro-7-[(3R,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name8-chloro-7-[(3R,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID66704877
Molecular FormulaC21H21ClF3N3O3
Molecular Weight455.86 g/mol
Exact Mass455.12
IUPAC Name8-chloro-7-[(3R,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn([C@@H]2C[C@@H]2F)c2c(Cl)c(N3C[C@@H](CNC4CC4)[C@H](F)C3)c(F)cc2c1=O
InChIInChI=1S/C21H21ClF3N3O3/c22-17-18-11(20(29)12(21(30)31)7-28(18)16-4-13(16)23)3-14(24)19(17)27-6-9(15(25)8-27)5-26-10-1-2-10/h3,7,9-10,13,15-16,26H,1-2,4-6,8H2,(H,30,31)/t9-,13+,15-,16-/m1/s1
InChIKeyFCPGYXMBVQSZAH-IUTBJCTISA-N
XLogP3.30
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.86
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 8-chloro-7-[(3R,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

8-chloro-1-cyclopropyl-7-[(3R,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 66705196
7-[(3R,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 66705166
7-(3-aminopyrrolidin-1-yl)-8-chloro-6-fluoro-1-(2-fluorocyclopropyl)-4-oxoquinoline-3-carboxylic acid
CID 54267722
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
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-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
7-(3-amino-4-ethoxyiminopiperidin-1-yl)-8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
CID 141346469
7-[(3S,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 66704839
7-[3-amino-4-(2-methoxyethyl)pyrrolidin-1-yl]-6-fluoro-1-(2-fluorocyclopropyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 143715221
1-tert-butyl-7-[3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 23125664
7-[6a-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
CID 54341473
CID 87873503
CID 87873503

Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-[(3R,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 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) is 8-chloro-7-[(3R,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 8-chloro-7-[(3R,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 8-chloro-7-[(3R,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn([C@@H]2C[C@@H]2F)c2c(Cl)c(N3C[C@@H](CNC4CC4)[C@H](F)C3)c(F)cc2c1=O.
What is the InChIKey of 8-chloro-7-[(3R,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is FCPGYXMBVQSZAH-IUTBJCTISA-N. The full InChI is InChI=1S/C21H21ClF3N3O3/c22-17-18-11(20(29)12(21(30)31)7-28(18)16-4-13(16)23)3-14(24)19(17)27-6-9(15(25)8-27)5-26-10-1-2-10/h3,7,9-10,13,15-16,26H,1-2,4-6,8H2,(H,30,31)/t9-,13+,15-,16-/m1/s1.
What are the key properties of 8-chloro-7-[(3R,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid?
8-chloro-7-[(3R,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 455.86 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-[(3R,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 66704877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).