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

C20H20F2N2O4 — CID 70204380

IUPAC1-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
SMILESC[C@]12C[C@H](O)[C@@H]1CN(c1c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c1F)C2
InChIInChI=1S/C20H20F2N2O4/c1-20-5-14(25)12(20)7-23(8-20)17-13(21)4-10-16(15(17)22)24(9-2-3-9)6-11(18(10)26)19(27)28/h4,6,9,12,14,25H,2-3,5,7-8H2,1H3,(H,27,28)/t12-,14-,20+/m0/s1
InChIKeyXUTASTKWNKEWNL-TVSHIAKJSA-N
MW390.39 g/mol
LogP2.52
Rot. Bonds3

About 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

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 (PubChem CID 70204380) has the molecular formula C20H20F2N2O4 and a molecular weight of 390.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID70204380
Molecular FormulaC20H20F2N2O4
Molecular Weight390.39 g/mol
Exact Mass390.14
IUPAC Name1-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
SMILESC[C@]12C[C@H](O)[C@@H]1CN(c1c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c1F)C2
InChIInChI=1S/C20H20F2N2O4/c1-20-5-14(25)12(20)7-23(8-20)17-13(21)4-10-16(15(17)22)24(9-2-3-9)6-11(18(10)26)19(27)28/h4,6,9,12,14,25H,2-3,5,7-8H2,1H3,(H,27,28)/t12-,14-,20+/m0/s1
InChIKeyXUTASTKWNKEWNL-TVSHIAKJSA-N
XLogP2.52
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

7-[(1R,5S,6S)-6-amino-1-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 22879472
7-(4-amino-3,3-dimethylpyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 139625003
1-cyclopropyl-6-fluoro-7-[(1S,5S,6S)-6-hydroxy-1-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 67764507
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-(3-carboxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)-3-methylazetidin-3-yl]-trimethylazanium iodide
CID 10029612
7-(3-amino-2,2-dimethylazetidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10021592
7-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 67881068
1-cyclopropyl-7-(3-ethyl-3-hydroxyazetidin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10067318
1-cyclopropyl-7-[7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 22417097
1-cyclopropyl-6,8-difluoro-7-(6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl)-4-oxoquinoline-3-carboxylic acid
CID 21475413
7-[(3aS,6aR)-3a-(aminomethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 14988976
7-[(4aR,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 57324823

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]12C[C@H](O)[C@@H]1CN(c1c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c1F)C2.
What is the InChIKey of 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?
The InChIKey is XUTASTKWNKEWNL-TVSHIAKJSA-N. The full InChI is InChI=1S/C20H20F2N2O4/c1-20-5-14(25)12(20)7-23(8-20)17-13(21)4-10-16(15(17)22)24(9-2-3-9)6-11(18(10)26)19(27)28/h4,6,9,12,14,25H,2-3,5,7-8H2,1H3,(H,27,28)/t12-,14-,20+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 390.39 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70204380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).