7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-3-hydroxy-4-oxoquinoline-2-carboxylic acid

C17H17F2N3O4 — CID 54736229

IUPAC7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-3-hydroxy-4-oxoquinoline-2-carboxylic acid
SMILESNC1CCN(c2c(F)cc3c(=O)c(O)c(C(=O)O)n(C4CC4)c3c2F)C1
InChIInChI=1S/C17H17F2N3O4/c18-10-5-9-12(11(19)13(10)21-4-3-7(20)6-21)22(8-1-2-8)14(17(25)26)16(24)15(9)23/h5,7-8,24H,1-4,6,20H2,(H,25,26)
InChIKeyDKKBPBUTITVLDV-UHFFFAOYSA-N
MW365.34 g/mol
LogP1.56
Rot. Bonds3

About 7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-3-hydroxy-4-oxoquinoline-2-carboxylic acid

7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-3-hydroxy-4-oxoquinoline-2-carboxylic acid (PubChem CID 54736229) has the molecular formula C17H17F2N3O4 and a molecular weight of 365.34 g/mol. Its IUPAC name is 7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-3-hydroxy-4-oxoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-3-hydroxy-4-oxoquinoline-2-carboxylic acid
PubChem CID54736229
Molecular FormulaC17H17F2N3O4
Molecular Weight365.34 g/mol
Exact Mass365.12
IUPAC Name7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-3-hydroxy-4-oxoquinoline-2-carboxylic acid
SMILESNC1CCN(c2c(F)cc3c(=O)c(O)c(C(=O)O)n(C4CC4)c3c2F)C1
InChIInChI=1S/C17H17F2N3O4/c18-10-5-9-12(11(19)13(10)21-4-3-7(20)6-21)22(8-1-2-8)14(17(25)26)16(24)15(9)23/h5,7-8,24H,1-4,6,20H2,(H,25,26)
InChIKeyDKKBPBUTITVLDV-UHFFFAOYSA-N
XLogP1.56
TPSA108.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-3-hydroxy-4-oxoquinoline-2-carboxylic acid with MolForge

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Related Compounds

7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-3-hydroxy-8-methoxy-4-oxoquinoline-2-carboxylic acid
CID 54731442
7-(3-aminopyrrolidin-1-yl)-1-tert-butyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 19992244
7-[4-(4-acetamidophenyl)sulfonylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-3-hydroxy-4-oxoquinoline-2-carboxylic acid
CID 57323016
7-(3-aminopyrrolidin-1-yl)-6,8-difluoro-1-(2-fluoroethyl)-4-oxoquinoline-3-carboxylic acid
CID 19992246
7-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylsulfanyl-4-oxoquinoline-3-carboxylic acid
CID 10690991
7-[(3S)-3-aminopyrrolidin-1-yl]-6,8-difluoro-1-methylidene-4-oxo-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 67800020
7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-3-hydroxy-8-methoxy-4-oxoquinoline-2-carboxylic acid
CID 54734831
1-(5-amino-2,4-difluorophenyl)-7-(3-aminopyrrolidin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10320807
1-[7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl]-4,4,5,5,5-pentafluoro-2,2-dimethylpentane-1,3-dione
CID 150042610
7-(3-aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;methanesulfonic acid
CID 175059945
7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-3-hydroxy-8-methoxyquinazoline-2,4-dione
CID 22633032
7-(3-aminopyrrolidin-1-yl)-6,8-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylic acid
CID 18985321

Frequently Asked Questions

What is the IUPAC name of 7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-3-hydroxy-4-oxoquinoline-2-carboxylic acid?
The IUPAC name of 7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-3-hydroxy-4-oxoquinoline-2-carboxylic acid (CID 54736229) is 7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-3-hydroxy-4-oxoquinoline-2-carboxylic acid.
What is the SMILES notation for 7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-3-hydroxy-4-oxoquinoline-2-carboxylic acid?
The canonical SMILES for 7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-3-hydroxy-4-oxoquinoline-2-carboxylic acid is NC1CCN(c2c(F)cc3c(=O)c(O)c(C(=O)O)n(C4CC4)c3c2F)C1.
What is the InChIKey of 7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-3-hydroxy-4-oxoquinoline-2-carboxylic acid?
The InChIKey is DKKBPBUTITVLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O4/c18-10-5-9-12(11(19)13(10)21-4-3-7(20)6-21)22(8-1-2-8)14(17(25)26)16(24)15(9)23/h5,7-8,24H,1-4,6,20H2,(H,25,26).
What are the key properties of 7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-3-hydroxy-4-oxoquinoline-2-carboxylic acid?
7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-3-hydroxy-4-oxoquinoline-2-carboxylic acid has a molecular weight of 365.34 g/mol, XLogP of 1.56, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-3-hydroxy-4-oxoquinoline-2-carboxylic acid is sourced from PubChem (CID 54736229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).