7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-3-hydroxy-8-methoxy-4-oxoquinoline-2-carboxylic acid

C21H24FN3O5 — CID 54734831

About 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-3-hydroxy-8-methoxy-4-oxoquinoline-2-carboxylic acid

7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-3-hydroxy-8-methoxy-4-oxoquinoline-2-carboxylic acid (PubChem CID 54734831) has the molecular formula C21H24FN3O5 and a molecular weight of 417.44 g/mol. Its IUPAC name is 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-3-hydroxy-8-methoxy-4-oxoquinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-3-hydroxy-8-methoxy-4-oxoquinoline-2-carboxylic acid
• PubChem CID: 54734831
• Molecular Formula: C21H24FN3O5
• Molecular Weight: 417.44 g/mol
• Exact Mass: 417.17
• IUPAC Name: 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-3-hydroxy-8-methoxy-4-oxoquinoline-2-carboxylic acid
• SMILES: COc1c(N2CC3CCCNC3C2)c(F)cc2c(=O)c(O)c(C(=O)O)n(C3CC3)c12
• InChI: InChI=1S/C21H24FN3O5/c1-30-20-15-12(18(26)19(27)17(21(28)29)25(15)11-4-5-11)7-13(22)16(20)24-8-10-3-2-6-23-14(10)9-24/h7,10-11,14,23,27H,2-6,8-9H2,1H3,(H,28,29)
• InChIKey: RNRGEYQNWFXMLA-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 104.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.44
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-3-hydroxy-8-methoxy-4-oxoquinoline-2-carboxylic acid?

The IUPAC name of 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-3-hydroxy-8-methoxy-4-oxoquinoline-2-carboxylic acid (CID 54734831) is 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-3-hydroxy-8-methoxy-4-oxoquinoline-2-carboxylic acid.

What is the SMILES notation for 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-3-hydroxy-8-methoxy-4-oxoquinoline-2-carboxylic acid?

The canonical SMILES for 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-3-hydroxy-8-methoxy-4-oxoquinoline-2-carboxylic acid is COc1c(N2CC3CCCNC3C2)c(F)cc2c(=O)c(O)c(C(=O)O)n(C3CC3)c12.

What is the InChIKey of 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-3-hydroxy-8-methoxy-4-oxoquinoline-2-carboxylic acid?

The InChIKey is RNRGEYQNWFXMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O5/c1-30-20-15-12(18(26)19(27)17(21(28)29)25(15)11-4-5-11)7-13(22)16(20)24-8-10-3-2-6-23-14(10)9-24/h7,10-11,14,23,27H,2-6,8-9H2,1H3,(H,28,29).

What are the key properties of 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-3-hydroxy-8-methoxy-4-oxoquinoline-2-carboxylic acid?

7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-3-hydroxy-8-methoxy-4-oxoquinoline-2-carboxylic acid has a molecular weight of 417.44 g/mol, XLogP of 2.08, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-3-hydroxy-8-methoxy-4-oxoquinoline-2-carboxylic acid is sourced from PubChem (CID 54734831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).