7-(1,2,3,4,6,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

C21H22FN3O4 — CID 68990917

IUPAC7-(1,2,3,4,6,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1c(C2=CC3CNCCN3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C21H22FN3O4/c1-29-20-17(11-6-13-8-23-4-5-24(13)9-11)16(22)7-14-18(20)25(12-2-3-12)10-15(19(14)26)21(27)28/h6-7,10,12-13,23H,2-5,8-9H2,1H3,(H,27,28)
InChIKeyRFWDTQWUHBZAMA-UHFFFAOYSA-N
MW399.42 g/mol
LogP1.85
Rot. Bonds4

About 7-(1,2,3,4,6,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

7-(1,2,3,4,6,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 68990917) has the molecular formula C21H22FN3O4 and a molecular weight of 399.42 g/mol. Its IUPAC name is 7-(1,2,3,4,6,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-(1,2,3,4,6,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
PubChem CID68990917
Molecular FormulaC21H22FN3O4
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC Name7-(1,2,3,4,6,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1c(C2=CC3CNCCN3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C21H22FN3O4/c1-29-20-17(11-6-13-8-23-4-5-24(13)9-11)16(22)7-14-18(20)25(12-2-3-12)10-15(19(14)26)21(27)28/h6-7,10,12-13,23H,2-5,8-9H2,1H3,(H,27,28)
InChIKeyRFWDTQWUHBZAMA-UHFFFAOYSA-N
XLogP1.85
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-(1,2,3,4,6,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-(2-phenylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 21087441
1-cyclopropyl-6-fluoro-7-(3-fluoro-4-piperazin-1-ylsulfonylphenyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 174358802
boric acid;1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 66924300
1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrobromide
CID 140541872
1-cyclopropyl-6-fluoro-7-(4-hydroxypiperidin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 10126388
1-cyclopropyl-6-fluoro-7-[5-(hydroxyamino)-2-pyridinyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 174358631
but-3-enal;1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 175125372
7-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 11632736
7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 4259
7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;ethane
CID 143406805
7-(4-carboxy-3,5-dimethylpiperidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 151154897
7-(1-carboxycyclohexyl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 19072269

Frequently Asked Questions

What is the IUPAC name of 7-(1,2,3,4,6,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-(1,2,3,4,6,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 68990917) is 7-(1,2,3,4,6,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-(1,2,3,4,6,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-(1,2,3,4,6,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(C2=CC3CNCCN3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.
What is the InChIKey of 7-(1,2,3,4,6,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The InChIKey is RFWDTQWUHBZAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4/c1-29-20-17(11-6-13-8-23-4-5-24(13)9-11)16(22)7-14-18(20)25(12-2-3-12)10-15(19(14)26)21(27)28/h6-7,10,12-13,23H,2-5,8-9H2,1H3,(H,27,28).
What are the key properties of 7-(1,2,3,4,6,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?
7-(1,2,3,4,6,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 399.42 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,2,3,4,6,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 68990917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).