7-(3-amino-4-methylpyrrolidin-1-yl)-8-chloro-9-(2,4-difluorophenyl)-6-fluoro-[1,2]oxazolo[5,4-b]quinoline-3,4-dione

C21H16ClF3N4O3 — CID 67935519

IUPAC7-(3-amino-4-methylpyrrolidin-1-yl)-8-chloro-9-(2,4-difluorophenyl)-6-fluoro-[1,2]oxazolo[5,4-b]quinoline-3,4-dione
SMILESCC1CN(c2c(F)cc3c(=O)c4c(=O)[nH]oc4n(-c4ccc(F)cc4F)c3c2Cl)CC1N
InChIInChI=1S/C21H16ClF3N4O3/c1-8-6-28(7-13(8)26)18-12(25)5-10-17(16(18)22)29(14-3-2-9(23)4-11(14)24)21-15(19(10)30)20(31)27-32-21/h2-5,8,13H,6-7,26H2,1H3,(H,27,31)
InChIKeyRDINGDUJMXRCNI-UHFFFAOYSA-N
MW464.83 g/mol
LogP3.28
Rot. Bonds2

About 7-(3-amino-4-methylpyrrolidin-1-yl)-8-chloro-9-(2,4-difluorophenyl)-6-fluoro-[1,2]oxazolo[5,4-b]quinoline-3,4-dione

7-(3-amino-4-methylpyrrolidin-1-yl)-8-chloro-9-(2,4-difluorophenyl)-6-fluoro-[1,2]oxazolo[5,4-b]quinoline-3,4-dione (PubChem CID 67935519) has the molecular formula C21H16ClF3N4O3 and a molecular weight of 464.83 g/mol. Its IUPAC name is 7-(3-amino-4-methylpyrrolidin-1-yl)-8-chloro-9-(2,4-difluorophenyl)-6-fluoro-[1,2]oxazolo[5,4-b]quinoline-3,4-dione.

Molecular Properties

Compound Name7-(3-amino-4-methylpyrrolidin-1-yl)-8-chloro-9-(2,4-difluorophenyl)-6-fluoro-[1,2]oxazolo[5,4-b]quinoline-3,4-dione
PubChem CID67935519
Molecular FormulaC21H16ClF3N4O3
Molecular Weight464.83 g/mol
Exact Mass464.09
IUPAC Name7-(3-amino-4-methylpyrrolidin-1-yl)-8-chloro-9-(2,4-difluorophenyl)-6-fluoro-[1,2]oxazolo[5,4-b]quinoline-3,4-dione
SMILESCC1CN(c2c(F)cc3c(=O)c4c(=O)[nH]oc4n(-c4ccc(F)cc4F)c3c2Cl)CC1N
InChIInChI=1S/C21H16ClF3N4O3/c1-8-6-28(7-13(8)26)18-12(25)5-10-17(16(18)22)29(14-3-2-9(23)4-11(14)24)21-15(19(10)30)20(31)27-32-21/h2-5,8,13H,6-7,26H2,1H3,(H,27,31)
InChIKeyRDINGDUJMXRCNI-UHFFFAOYSA-N
XLogP3.28
TPSA97.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.83
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-(3-amino-4-methylpyrrolidin-1-yl)-8-chloro-9-(2,4-difluorophenyl)-6-fluoro-[1,2]oxazolo[5,4-b]quinoline-3,4-dione with MolForge

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Related Compounds

8-chloro-9-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-[1,2]oxazolo[5,4-b]quinoline-3,4-dione
CID 67935532
7-(3-amino-4-methylpyrrolidin-1-yl)-6-fluoro-9-(4-fluorophenyl)-[1,2]oxazolo[5,4-b][1,8]naphthyridine-3,4-dione
CID 54173423
4-[3-(aminomethyl)-4-chloropyrrolidin-1-yl]-3-fluoro-8-methyl-6,11-dioxa-9,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),10(14)-tetraene-13,15-dione
CID 54128570
6-fluoro-9-(4-fluorophenyl)-7-(3-methylpiperazin-1-yl)-[1,2]oxazolo[5,4-b][1,8]naphthyridine-3,4-dione
CID 21294347
7-(3-aminopyrrolidin-1-yl)-8-chloro-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 14962324
7-(3-amino-4-methylpyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 57248114
7-[(3R,4S)-4-amino-3-methylpiperidin-1-yl]-1-(2,4-difluorophenyl)-8-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 69021350
7-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 15595862
9-cyclopropyl-6,8-difluoro-7-piperazin-1-yl-[1,2]oxazolo[5,4-b]quinoline-3,4-dione
CID 21294353
8-chloro-1-(2,4-difluorophenyl)-6-fluoro-7-[3-[methyl-(2,2,2-trifluoroacetyl)amino]azetidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 10007283
7-[3-(aminomethyl)-4-chloropyrrolidin-1-yl]-9-ethyl-6,8-difluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 19981971
7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-6,8-difluoro-1-(oxetan-3-yl)-4-oxoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 67810246

Frequently Asked Questions

What is the IUPAC name of 7-(3-amino-4-methylpyrrolidin-1-yl)-8-chloro-9-(2,4-difluorophenyl)-6-fluoro-[1,2]oxazolo[5,4-b]quinoline-3,4-dione?
The IUPAC name of 7-(3-amino-4-methylpyrrolidin-1-yl)-8-chloro-9-(2,4-difluorophenyl)-6-fluoro-[1,2]oxazolo[5,4-b]quinoline-3,4-dione (CID 67935519) is 7-(3-amino-4-methylpyrrolidin-1-yl)-8-chloro-9-(2,4-difluorophenyl)-6-fluoro-[1,2]oxazolo[5,4-b]quinoline-3,4-dione.
What is the SMILES notation for 7-(3-amino-4-methylpyrrolidin-1-yl)-8-chloro-9-(2,4-difluorophenyl)-6-fluoro-[1,2]oxazolo[5,4-b]quinoline-3,4-dione?
The canonical SMILES for 7-(3-amino-4-methylpyrrolidin-1-yl)-8-chloro-9-(2,4-difluorophenyl)-6-fluoro-[1,2]oxazolo[5,4-b]quinoline-3,4-dione is CC1CN(c2c(F)cc3c(=O)c4c(=O)[nH]oc4n(-c4ccc(F)cc4F)c3c2Cl)CC1N.
What is the InChIKey of 7-(3-amino-4-methylpyrrolidin-1-yl)-8-chloro-9-(2,4-difluorophenyl)-6-fluoro-[1,2]oxazolo[5,4-b]quinoline-3,4-dione?
The InChIKey is RDINGDUJMXRCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N4O3/c1-8-6-28(7-13(8)26)18-12(25)5-10-17(16(18)22)29(14-3-2-9(23)4-11(14)24)21-15(19(10)30)20(31)27-32-21/h2-5,8,13H,6-7,26H2,1H3,(H,27,31).
What are the key properties of 7-(3-amino-4-methylpyrrolidin-1-yl)-8-chloro-9-(2,4-difluorophenyl)-6-fluoro-[1,2]oxazolo[5,4-b]quinoline-3,4-dione?
7-(3-amino-4-methylpyrrolidin-1-yl)-8-chloro-9-(2,4-difluorophenyl)-6-fluoro-[1,2]oxazolo[5,4-b]quinoline-3,4-dione has a molecular weight of 464.83 g/mol, XLogP of 3.28, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-amino-4-methylpyrrolidin-1-yl)-8-chloro-9-(2,4-difluorophenyl)-6-fluoro-[1,2]oxazolo[5,4-b]quinoline-3,4-dione is sourced from PubChem (CID 67935519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).