1-cyclopropyl-7-[(2S,3S)-2-ethyl-3-hydroxyazetidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

C18H18F2N2O4 — CID 10090157

IUPAC1-cyclopropyl-7-[(2S,3S)-2-ethyl-3-hydroxyazetidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESCC[C@H]1[C@@H](O)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F
InChIInChI=1S/C18H18F2N2O4/c1-2-12-13(23)7-22(12)16-11(19)5-9-15(14(16)20)21(8-3-4-8)6-10(17(9)24)18(25)26/h5-6,8,12-13,23H,2-4,7H2,1H3,(H,25,26)/t12-,13-/m0/s1
InChIKeyOFMQQLSUVUSACL-STQMWFEESA-N
MW364.35 g/mol
LogP2.27
Rot. Bonds4

About 1-cyclopropyl-7-[(2S,3S)-2-ethyl-3-hydroxyazetidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-7-[(2S,3S)-2-ethyl-3-hydroxyazetidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 10090157) has the molecular formula C18H18F2N2O4 and a molecular weight of 364.35 g/mol. Its IUPAC name is 1-cyclopropyl-7-[(2S,3S)-2-ethyl-3-hydroxyazetidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-7-[(2S,3S)-2-ethyl-3-hydroxyazetidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID10090157
Molecular FormulaC18H18F2N2O4
Molecular Weight364.35 g/mol
Exact Mass364.12
IUPAC Name1-cyclopropyl-7-[(2S,3S)-2-ethyl-3-hydroxyazetidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESCC[C@H]1[C@@H](O)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F
InChIInChI=1S/C18H18F2N2O4/c1-2-12-13(23)7-22(12)16-11(19)5-9-15(14(16)20)21(8-3-4-8)6-10(17(9)24)18(25)26/h5-6,8,12-13,23H,2-4,7H2,1H3,(H,25,26)/t12-,13-/m0/s1
InChIKeyOFMQQLSUVUSACL-STQMWFEESA-N
XLogP2.27
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-cyclopropyl-7-[(2S,3S)-2-ethyl-3-hydroxyazetidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

1-cyclopropyl-6,8-difluoro-7-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 22154683
7-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 143715301
1-cyclopropyl-7-(3-ethyl-3-hydroxyazetidin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10067318
1-cyclopropyl-6,8-difluoro-7-(6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl)-4-oxoquinoline-3-carboxylic acid
CID 21475413
1-cyclopropyl-6,8-difluoro-7-hydroxy-4-oxoquinoline-3-carboxylic acid
CID 15636877
7-(3-amino-2,2-dimethylazetidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10021592
1-cyclopropyl-6,8-difluoro-7-[(1S,5S,6S)-6-hydroxy-1-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-4-oxoquinoline-3-carboxylic acid
CID 70204380
7-[(3aR,4S,7aS)-4-amino-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 14988966
1-cyclopropyl-7-(1,6-dimethyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-c][1,2]oxazol-5-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 19969821
7-[(3R,3aR,6aS)-3-amino-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 139791910
1-cyclopropyl-6,8-difluoro-7-(4-methylimidazol-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14476717
1-cyclopropyl-6-fluoro-7-(3-hydroxypyrrolidin-1-yl)-4-oxo-8-propylquinoline-3-carboxylic acid
CID 143890855

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-[(2S,3S)-2-ethyl-3-hydroxyazetidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-7-[(2S,3S)-2-ethyl-3-hydroxyazetidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (CID 10090157) is 1-cyclopropyl-7-[(2S,3S)-2-ethyl-3-hydroxyazetidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-7-[(2S,3S)-2-ethyl-3-hydroxyazetidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-7-[(2S,3S)-2-ethyl-3-hydroxyazetidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is CC[C@H]1[C@@H](O)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F.
What is the InChIKey of 1-cyclopropyl-7-[(2S,3S)-2-ethyl-3-hydroxyazetidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is OFMQQLSUVUSACL-STQMWFEESA-N. The full InChI is InChI=1S/C18H18F2N2O4/c1-2-12-13(23)7-22(12)16-11(19)5-9-15(14(16)20)21(8-3-4-8)6-10(17(9)24)18(25)26/h5-6,8,12-13,23H,2-4,7H2,1H3,(H,25,26)/t12-,13-/m0/s1.
What are the key properties of 1-cyclopropyl-7-[(2S,3S)-2-ethyl-3-hydroxyazetidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-7-[(2S,3S)-2-ethyl-3-hydroxyazetidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 364.35 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-7-[(2S,3S)-2-ethyl-3-hydroxyazetidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 10090157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).