5-amino-7-[2-(3-aminopropanoylamino)-4-methylpyrrolidin-1-yl]-6-fluoro-1-(1,2-oxazol-3-yl)-4-oxoquinoline-3-carboxylic acid

C21H23FN6O5 — CID 22369314

IUPAC5-amino-7-[2-(3-aminopropanoylamino)-4-methylpyrrolidin-1-yl]-6-fluoro-1-(1,2-oxazol-3-yl)-4-oxoquinoline-3-carboxylic acid
SMILESCC1CC(NC(=O)CCN)N(c2cc3c(c(N)c2F)c(=O)c(C(=O)O)cn3-c2ccon2)C1
InChIInChI=1S/C21H23FN6O5/c1-10-6-15(25-16(29)2-4-23)27(8-10)13-7-12-17(19(24)18(13)22)20(30)11(21(31)32)9-28(12)14-3-5-33-26-14/h3,5,7,9-10,15H,2,4,6,8,23-24H2,1H3,(H,25,29)(H,31,32)
InChIKeyHECIMZXLNWJSQP-UHFFFAOYSA-N
MW458.45 g/mol
LogP1.04
Rot. Bonds6

About 5-amino-7-[2-(3-aminopropanoylamino)-4-methylpyrrolidin-1-yl]-6-fluoro-1-(1,2-oxazol-3-yl)-4-oxoquinoline-3-carboxylic acid

5-amino-7-[2-(3-aminopropanoylamino)-4-methylpyrrolidin-1-yl]-6-fluoro-1-(1,2-oxazol-3-yl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 22369314) has the molecular formula C21H23FN6O5 and a molecular weight of 458.45 g/mol. Its IUPAC name is 5-amino-7-[2-(3-aminopropanoylamino)-4-methylpyrrolidin-1-yl]-6-fluoro-1-(1,2-oxazol-3-yl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-7-[2-(3-aminopropanoylamino)-4-methylpyrrolidin-1-yl]-6-fluoro-1-(1,2-oxazol-3-yl)-4-oxoquinoline-3-carboxylic acid
PubChem CID22369314
Molecular FormulaC21H23FN6O5
Molecular Weight458.45 g/mol
Exact Mass458.17
IUPAC Name5-amino-7-[2-(3-aminopropanoylamino)-4-methylpyrrolidin-1-yl]-6-fluoro-1-(1,2-oxazol-3-yl)-4-oxoquinoline-3-carboxylic acid
SMILESCC1CC(NC(=O)CCN)N(c2cc3c(c(N)c2F)c(=O)c(C(=O)O)cn3-c2ccon2)C1
InChIInChI=1S/C21H23FN6O5/c1-10-6-15(25-16(29)2-4-23)27(8-10)13-7-12-17(19(24)18(13)22)20(30)11(21(31)32)9-28(12)14-3-5-33-26-14/h3,5,7,9-10,15H,2,4,6,8,23-24H2,1H3,(H,25,29)(H,31,32)
InChIKeyHECIMZXLNWJSQP-UHFFFAOYSA-N
XLogP1.04
TPSA169.71 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.45
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-amino-6,7-difluoro-1-(1,2-oxazol-3-yl)-4-oxoquinoline-3-carboxylic acid
CID 22369317
7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-1-(1,2-oxazol-3-yl)-4-oxoquinoline-3-carboxylic acid
CID 139792981
ethyl 7-[(3S,4S)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-1-(1,2-oxazol-3-yl)-4-oxoquinoline-3-carboxylate
CID 67759298
5-amino-1-cyclopropyl-7-[3,5-dimethyl-4-[2-(pyridine-4-carbonylimino)propyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 5274869
7-(2,3-dihydro-1H-isoindol-5-yl)-6-fluoro-8-methyl-1-(1,2-oxazol-3-yl)-4-oxoquinoline-3-carboxylic acid
CID 21220375
5-amino-1-cyclopropyl-7-[(3R)-3-[(1S)-1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 10431215
5-amino-1-ethyl-6-fluoro-4-oxo-7-[(2-phenylcyclobutyl)amino]quinoline-3-carboxylic acid
CID 167361022
2-(2,4-dimethylpyrrolidin-1-yl)-3-fluoropyridine-4-carboxylic acid
CID 105382715
5-amino-7-[(3R)-3-(1-aminoethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 67727003
5-amino-1-cyclopropyl-7-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 1398733
5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-(18F)fluoro-8-fluoro-4-oxoquinoline-3-carboxylic acid
CID 11618070
6,7-difluoro-5-methyl-1-(4-methyl-1,2,5-oxadiazol-3-yl)-4-oxoquinoline-3-carboxylic acid
CID 19939858

Frequently Asked Questions

What is the IUPAC name of 5-amino-7-[2-(3-aminopropanoylamino)-4-methylpyrrolidin-1-yl]-6-fluoro-1-(1,2-oxazol-3-yl)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 5-amino-7-[2-(3-aminopropanoylamino)-4-methylpyrrolidin-1-yl]-6-fluoro-1-(1,2-oxazol-3-yl)-4-oxoquinoline-3-carboxylic acid (CID 22369314) is 5-amino-7-[2-(3-aminopropanoylamino)-4-methylpyrrolidin-1-yl]-6-fluoro-1-(1,2-oxazol-3-yl)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 5-amino-7-[2-(3-aminopropanoylamino)-4-methylpyrrolidin-1-yl]-6-fluoro-1-(1,2-oxazol-3-yl)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 5-amino-7-[2-(3-aminopropanoylamino)-4-methylpyrrolidin-1-yl]-6-fluoro-1-(1,2-oxazol-3-yl)-4-oxoquinoline-3-carboxylic acid is CC1CC(NC(=O)CCN)N(c2cc3c(c(N)c2F)c(=O)c(C(=O)O)cn3-c2ccon2)C1.
What is the InChIKey of 5-amino-7-[2-(3-aminopropanoylamino)-4-methylpyrrolidin-1-yl]-6-fluoro-1-(1,2-oxazol-3-yl)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is HECIMZXLNWJSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O5/c1-10-6-15(25-16(29)2-4-23)27(8-10)13-7-12-17(19(24)18(13)22)20(30)11(21(31)32)9-28(12)14-3-5-33-26-14/h3,5,7,9-10,15H,2,4,6,8,23-24H2,1H3,(H,25,29)(H,31,32).
What are the key properties of 5-amino-7-[2-(3-aminopropanoylamino)-4-methylpyrrolidin-1-yl]-6-fluoro-1-(1,2-oxazol-3-yl)-4-oxoquinoline-3-carboxylic acid?
5-amino-7-[2-(3-aminopropanoylamino)-4-methylpyrrolidin-1-yl]-6-fluoro-1-(1,2-oxazol-3-yl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 458.45 g/mol, XLogP of 1.04, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-[2-(3-aminopropanoylamino)-4-methylpyrrolidin-1-yl]-6-fluoro-1-(1,2-oxazol-3-yl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 22369314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).