1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carboxylic acid;methanesulfonic acid;hydrate

C20H26FN3O7S — CID 134822647

IUPAC1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carboxylic acid;methanesulfonic acid;hydrate
SMILESCN1C[C@@H]2C[C@H]1CN2c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1.CS(=O)(=O)O.O
InChIInChI=1S/C19H20FN3O3.CH4O3S.H2O/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)10-2-3-10;1-5(2,3)4;/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26);1H3,(H,2,3,4);1H2/t11-,12-;;/m0../s1
InChIKeyUJPZDNMHVLYVOY-AQEKLAMFSA-N
MW471.51 g/mol
LogP0.75
Rot. Bonds3

About 1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carboxylic acid;methanesulfonic acid;hydrate

1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carboxylic acid;methanesulfonic acid;hydrate (PubChem CID 134822647) has the molecular formula C20H26FN3O7S and a molecular weight of 471.51 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carboxylic acid;methanesulfonic acid;hydrate.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carboxylic acid;methanesulfonic acid;hydrate
PubChem CID134822647
Molecular FormulaC20H26FN3O7S
Molecular Weight471.51 g/mol
Exact Mass471.15
IUPAC Name1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carboxylic acid;methanesulfonic acid;hydrate
SMILESCN1C[C@@H]2C[C@H]1CN2c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1.CS(=O)(=O)O.O
InChIInChI=1S/C19H20FN3O3.CH4O3S.H2O/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)10-2-3-10;1-5(2,3)4;/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26);1H3,(H,2,3,4);1H2/t11-,12-;;/m0../s1
InChIKeyUJPZDNMHVLYVOY-AQEKLAMFSA-N
XLogP0.75
TPSA151.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-cyclopropyl-6-fluoro-7-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carboxylic acid;methanesulfonic acid
CID 11453793
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;methanesulfonic acid
CID 46190771
1-cyclopropyl-7-(2,4-dimethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 70465872
1-cyclopropyl-6-fluoro-7-[(2R,3S)-3-hydroxy-2-methylazetidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 10426868
1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carbaldehyde
CID 54387388
1-cyclopropyl-6-fluoro-7-[(3R)-3-(methylamino)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 91008490
7-(6-amino-2-azabicyclo[2.2.2]octan-2-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 19878268
1-cyclopropyl-6-fluoro-7-(4-hydroxy-3,5-dimethylpiperidin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10109937
1-cyclopropyl-7-[3-(ethylaminomethyl)-2-methylazetidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 15067890
1-cyclopropyl-6-fluoro-7-(2-hydroxypiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 170455523
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;hydrate;dihydrochloride
CID 66976850
1-cyclopropyl-6-fluoro-4-oxo-7-[(3R)-3-sulfanylpyrrolidin-1-yl]quinoline-3-carboxylic acid
CID 18631753

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carboxylic acid;methanesulfonic acid;hydrate?
The IUPAC name of 1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carboxylic acid;methanesulfonic acid;hydrate (CID 134822647) is 1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carboxylic acid;methanesulfonic acid;hydrate.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carboxylic acid;methanesulfonic acid;hydrate?
The canonical SMILES for 1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carboxylic acid;methanesulfonic acid;hydrate is CN1C[C@@H]2C[C@H]1CN2c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1.CS(=O)(=O)O.O.
What is the InChIKey of 1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carboxylic acid;methanesulfonic acid;hydrate?
The InChIKey is UJPZDNMHVLYVOY-AQEKLAMFSA-N. The full InChI is InChI=1S/C19H20FN3O3.CH4O3S.H2O/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)10-2-3-10;1-5(2,3)4;/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26);1H3,(H,2,3,4);1H2/t11-,12-;;/m0../s1.
What are the key properties of 1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carboxylic acid;methanesulfonic acid;hydrate?
1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carboxylic acid;methanesulfonic acid;hydrate has a molecular weight of 471.51 g/mol, XLogP of 0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carboxylic acid;methanesulfonic acid;hydrate is sourced from PubChem (CID 134822647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).