1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-7-fluoro-6-iodo-4-oxoquinoline-3-carboxylic acid

C17H18FIN2O3 — CID 59617632

IUPAC1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-7-fluoro-6-iodo-4-oxoquinoline-3-carboxylic acid
SMILESCCN1CCC[C@@H]1Cn1cc(C(=O)O)c(=O)c2cc(I)c(F)cc21
InChIInChI=1S/C17H18FIN2O3/c1-2-20-5-3-4-10(20)8-21-9-12(17(23)24)16(22)11-6-14(19)13(18)7-15(11)21/h6-7,9-10H,2-5,8H2,1H3,(H,23,24)/t10-/m1/s1
InChIKeyPQDSXKPDXZUVBG-SNVBAGLBSA-N
MW444.24 g/mol
LogP2.93
Rot. Bonds4

About 1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-7-fluoro-6-iodo-4-oxoquinoline-3-carboxylic acid

1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-7-fluoro-6-iodo-4-oxoquinoline-3-carboxylic acid (PubChem CID 59617632) has the molecular formula C17H18FIN2O3 and a molecular weight of 444.24 g/mol. Its IUPAC name is 1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-7-fluoro-6-iodo-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-7-fluoro-6-iodo-4-oxoquinoline-3-carboxylic acid
PubChem CID59617632
Molecular FormulaC17H18FIN2O3
Molecular Weight444.24 g/mol
Exact Mass444.03
IUPAC Name1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-7-fluoro-6-iodo-4-oxoquinoline-3-carboxylic acid
SMILESCCN1CCC[C@@H]1Cn1cc(C(=O)O)c(=O)c2cc(I)c(F)cc21
InChIInChI=1S/C17H18FIN2O3/c1-2-20-5-3-4-10(20)8-21-9-12(17(23)24)16(22)11-6-14(19)13(18)7-15(11)21/h6-7,9-10H,2-5,8H2,1H3,(H,23,24)/t10-/m1/s1
InChIKeyPQDSXKPDXZUVBG-SNVBAGLBSA-N
XLogP2.93
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.24
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-7-fluoro-6-iodo-4-oxoquinoline-3-carboxylic acid
CID 68795840
7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 30380123
1-ethyl-6-fluoro-4-oxo-7-(4-pyrrolidin-1-ylpiperidin-1-yl)quinoline-3-carboxylic acid
CID 15097881
ethyl 1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-6-iodo-7-(4-methylpiperazin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylate
CID 70825404
1-ethyl-6-iodo-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 102122995
1-ethyl-6-fluoro-7-(hydroxyamino)-4-oxoquinoline-3-carboxylic acid
CID 14148324
6-chloro-1-ethyl-4-oxo-7-piperidin-1-ylquinoline-3-carboxylic acid
CID 12944899
ethyl 1-(cyclopropylmethyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 783417
1-ethyl-6-(18F)fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10892926
7-azido-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 10989497
7-amino-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;3-carboxy-1-ethyl-6-fluoro-4-oxoquinoline-7-diazonium;1-ethyl-6-fluoro-7-iodo-4-oxoquinoline-3-carboxylic acid;molecular iodine;trifluoroborane;fluoride;hydroiodide
CID 161328658
1-ethyl-6-fluoro-7-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-4-oxoquinoline-3-carboxylic acid
CID 21289019

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-7-fluoro-6-iodo-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-7-fluoro-6-iodo-4-oxoquinoline-3-carboxylic acid (CID 59617632) is 1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-7-fluoro-6-iodo-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-7-fluoro-6-iodo-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-7-fluoro-6-iodo-4-oxoquinoline-3-carboxylic acid is CCN1CCC[C@@H]1Cn1cc(C(=O)O)c(=O)c2cc(I)c(F)cc21.
What is the InChIKey of 1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-7-fluoro-6-iodo-4-oxoquinoline-3-carboxylic acid?
The InChIKey is PQDSXKPDXZUVBG-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H18FIN2O3/c1-2-20-5-3-4-10(20)8-21-9-12(17(23)24)16(22)11-6-14(19)13(18)7-15(11)21/h6-7,9-10H,2-5,8H2,1H3,(H,23,24)/t10-/m1/s1.
What are the key properties of 1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-7-fluoro-6-iodo-4-oxoquinoline-3-carboxylic acid?
1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-7-fluoro-6-iodo-4-oxoquinoline-3-carboxylic acid has a molecular weight of 444.24 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-7-fluoro-6-iodo-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 59617632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).