6-[fluoro(methyl)amino]-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid

C17H21FN4O3 — CID 88690154

IUPAC6-[fluoro(methyl)amino]-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid
SMILESCNCC1CCN(c2cc3[nH]cc(C(=O)O)c(=O)c3cc2N(C)F)C1
InChIInChI=1S/C17H21FN4O3/c1-19-7-10-3-4-22(9-10)15-6-13-11(5-14(15)21(2)18)16(23)12(8-20-13)17(24)25/h5-6,8,10,19H,3-4,7,9H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyNARFIXNTKVCXBS-UHFFFAOYSA-N
MW348.38 g/mol
LogP1.59
Rot. Bonds5

About 6-[fluoro(methyl)amino]-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid

6-[fluoro(methyl)amino]-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid (PubChem CID 88690154) has the molecular formula C17H21FN4O3 and a molecular weight of 348.38 g/mol. Its IUPAC name is 6-[fluoro(methyl)amino]-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-[fluoro(methyl)amino]-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid
PubChem CID88690154
Molecular FormulaC17H21FN4O3
Molecular Weight348.38 g/mol
Exact Mass348.16
IUPAC Name6-[fluoro(methyl)amino]-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid
SMILESCNCC1CCN(c2cc3[nH]cc(C(=O)O)c(=O)c3cc2N(C)F)C1
InChIInChI=1S/C17H21FN4O3/c1-19-7-10-3-4-22(9-10)15-6-13-11(5-14(15)21(2)18)16(23)12(8-20-13)17(24)25/h5-6,8,10,19H,3-4,7,9H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyNARFIXNTKVCXBS-UHFFFAOYSA-N
XLogP1.59
TPSA88.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-(3-aminopyrrolidin-1-yl)-6-fluoro-4-oxo-1H-quinoline-3-carboxylic acid
CID 19018952
6-fluoro-7-[4-[(2E)-2-hydroxyiminoethyl]piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid
CID 18382367
8-cyclopropyl-6-fluoro-7-[3-[(2-hydroxyethylamino)methyl]pyrrolidin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid
CID 70438392
7-(3-aminopyrrolidin-1-yl)-6-fluoro-5-methoxy-4-oxo-1H-quinoline-3-carboxylic acid
CID 11186310
N-[2-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide
CID 119542313
13-oxo-9-oxa-2,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,14,17-tetraene-14-carboxylic acid
CID 16660046
5-ethyl-6-[4-[3-(methylaminomethyl)pyrrolidin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid
CID 71281867
6-iodo-7-(1-methylpyrrolidin-3-yl)-4-oxo-1H-quinoline-3-carboxylic acid
CID 67028835
N-methyl-1-[1-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]methanamine
CID 62816102
2,3-difluoro-4-[4-(methylaminomethyl)piperidin-1-yl]benzoic acid
CID 79840498
2-[3-(methylaminomethyl)pyrrolidin-1-yl]benzamide
CID 55167908
1-(2,4-difluorophenyl)-8-ethynyl-6-fluoro-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 19805013

Frequently Asked Questions

What is the IUPAC name of 6-[fluoro(methyl)amino]-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid?
The IUPAC name of 6-[fluoro(methyl)amino]-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid (CID 88690154) is 6-[fluoro(methyl)amino]-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 6-[fluoro(methyl)amino]-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 6-[fluoro(methyl)amino]-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid is CNCC1CCN(c2cc3[nH]cc(C(=O)O)c(=O)c3cc2N(C)F)C1.
What is the InChIKey of 6-[fluoro(methyl)amino]-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid?
The InChIKey is NARFIXNTKVCXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O3/c1-19-7-10-3-4-22(9-10)15-6-13-11(5-14(15)21(2)18)16(23)12(8-20-13)17(24)25/h5-6,8,10,19H,3-4,7,9H2,1-2H3,(H,20,23)(H,24,25).
What are the key properties of 6-[fluoro(methyl)amino]-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid?
6-[fluoro(methyl)amino]-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid has a molecular weight of 348.38 g/mol, XLogP of 1.59, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[fluoro(methyl)amino]-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 88690154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).