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

C19H22FN3O3 — CID 21289019

IUPAC1-ethyl-6-fluoro-7-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC4CN(C)CC4C3)cc21
InChIInChI=1S/C19H22FN3O3/c1-3-22-10-14(19(25)26)18(24)13-4-15(20)17(5-16(13)22)23-8-11-6-21(2)7-12(11)9-23/h4-5,10-12H,3,6-9H2,1-2H3,(H,25,26)
InChIKeyNPPSPZFJUVDYGK-UHFFFAOYSA-N
MW359.40 g/mol
LogP1.86
Rot. Bonds3

About 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

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 (PubChem CID 21289019) has the molecular formula C19H22FN3O3 and a molecular weight of 359.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-ethyl-6-fluoro-7-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-4-oxoquinoline-3-carboxylic acid
PubChem CID21289019
Molecular FormulaC19H22FN3O3
Molecular Weight359.40 g/mol
Exact Mass359.16
IUPAC Name1-ethyl-6-fluoro-7-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC4CN(C)CC4C3)cc21
InChIInChI=1S/C19H22FN3O3/c1-3-22-10-14(19(25)26)18(24)13-4-15(20)17(5-16(13)22)23-8-11-6-21(2)7-12(11)9-23/h4-5,10-12H,3,6-9H2,1-2H3,(H,25,26)
InChIKeyNPPSPZFJUVDYGK-UHFFFAOYSA-N
XLogP1.86
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

1-ethyl-6-(18F)fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10892926
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrate
CID 19829982
7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 30380123
1-ethyl-6-fluoro-7-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 12733930
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydron;methanesulfonate
CID 24883450
1-ethyl-6-fluoro-4-oxo-7-(4-pyrrolidin-1-ylpiperidin-1-yl)quinoline-3-carboxylic acid
CID 15097881
7-(1,3-dihydroisoindol-2-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 14795805
potassium;1-ethyl-6-fluoro-4-oxo-7-thiomorpholin-4-ylquinoline-3-carboxylic acid;hydride
CID 173371449
7-[4-(cyclopentanecarbonyl)piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 9291696
7-[(3S,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 66704839
7-[(2R,3S)-3-amino-2-methylazetidin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 10358569
1-(carboxymethyl)-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 139222533

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC4CN(C)CC4C3)cc21.
What is the InChIKey of 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?
The InChIKey is NPPSPZFJUVDYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O3/c1-3-22-10-14(19(25)26)18(24)13-4-15(20)17(5-16(13)22)23-8-11-6-21(2)7-12(11)9-23/h4-5,10-12H,3,6-9H2,1-2H3,(H,25,26).
What are the key properties of 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?
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 has a molecular weight of 359.40 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 21289019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).