1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid

C18H19FN2O4 — CID 14072056

IUPAC1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2cc(N3CCC(CO)C3)c(F)cc2c1=O
InChIInChI=1S/C18H19FN2O4/c19-14-5-12-15(6-16(14)20-4-3-10(7-20)9-22)21(11-1-2-11)8-13(17(12)23)18(24)25/h5-6,8,10-11,22H,1-4,7,9H2,(H,24,25)
InChIKeyRNMBEWBUQXQOTF-UHFFFAOYSA-N
MW346.36 g/mol
LogP1.99
Rot. Bonds4

About 1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 14072056) has the molecular formula C18H19FN2O4 and a molecular weight of 346.36 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
PubChem CID14072056
Molecular FormulaC18H19FN2O4
Molecular Weight346.36 g/mol
Exact Mass346.13
IUPAC Name1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2cc(N3CCC(CO)C3)c(F)cc2c1=O
InChIInChI=1S/C18H19FN2O4/c19-14-5-12-15(6-16(14)20-4-3-10(7-20)9-22)21(11-1-2-11)8-13(17(12)23)18(24)25/h5-6,8,10-11,22H,1-4,7,9H2,(H,24,25)
InChIKeyRNMBEWBUQXQOTF-UHFFFAOYSA-N
XLogP1.99
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)azetidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 15670687
1-cyclopropyl-6-fluoro-4-oxo-7-[(3R)-3-sulfanylpyrrolidin-1-yl]quinoline-3-carboxylic acid
CID 18631753
1-cyclopropyl-6-fluoro-7-[(3R)-3-(methylamino)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 91008490
7-[(3S)-3-aminoazepan-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 86334665
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;hydrate;dihydrochloride
CID 66976850
7-[(3S)-3-(1-aminoethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 67727084
7-[(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 10021363
1-cyclopropyl-6-fluoro-7-(4-iodopiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 129154415
7-[3-[(2-aminoacetyl)amino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 14555553
1-cyclopropyl-7-[4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 21274484
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;propanoic acid
CID 174787606
1-cyclopropyl-6-fluoro-7-(4-hydroxy-3,5-dimethylpiperidin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10109937

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 14072056) is 1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(C2CC2)c2cc(N3CCC(CO)C3)c(F)cc2c1=O.
What is the InChIKey of 1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is RNMBEWBUQXQOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O4/c19-14-5-12-15(6-16(14)20-4-3-10(7-20)9-22)21(11-1-2-11)8-13(17(12)23)18(24)25/h5-6,8,10-11,22H,1-4,7,9H2,(H,24,25).
What are the key properties of 1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 346.36 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 14072056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).