[1-[4-[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-carbonyl]oxyphenyl]-2-oxoethyl]phosphonic acid

C29H31FN3O8P — CID 59845440

About [1-[4-[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-carbonyl]oxyphenyl]-2-oxoethyl]phosphonic acid

[1-[4-[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-carbonyl]oxyphenyl]-2-oxoethyl]phosphonic acid (PubChem CID 59845440) has the molecular formula C29H31FN3O8P and a molecular weight of 599.55 g/mol. Its IUPAC name is [1-[4-[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-carbonyl]oxyphenyl]-2-oxoethyl]phosphonic acid.

Molecular Properties

• Compound Name: [1-[4-[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-carbonyl]oxyphenyl]-2-oxoethyl]phosphonic acid
• PubChem CID: 59845440
• Molecular Formula: C29H31FN3O8P
• Molecular Weight: 599.55 g/mol
• Exact Mass: 599.18
• IUPAC Name: [1-[4-[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-carbonyl]oxyphenyl]-2-oxoethyl]phosphonic acid
• SMILES: COc1c(N2CC3CCCNC3C2)c(F)cc2c(=O)c(C(=O)Oc3ccc(C(C=O)P(=O)(O)O)cc3)cn(C3CC3)c12
• InChI: InChI=1S/C29H31FN3O8P/c1-40-28-25-20(11-22(30)26(28)32-12-17-3-2-10-31-23(17)14-32)27(35)21(13-33(25)18-6-7-18)29(36)41-19-8-4-16(5-9-19)24(15-34)42(37,38)39/h4-5,8-9,11,13,15,17-18,23-24,31H,2-3,6-7,10,12,14H2,1H3,(H2,37,38,39)
• InChIKey: IGCHSIXPHBXZMO-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 147.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.55
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[4-[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-carbonyl]oxyphenyl]-2-oxoethyl]phosphonic acid?

The IUPAC name of [1-[4-[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-carbonyl]oxyphenyl]-2-oxoethyl]phosphonic acid (CID 59845440) is [1-[4-[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-carbonyl]oxyphenyl]-2-oxoethyl]phosphonic acid.

What is the SMILES notation for [1-[4-[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-carbonyl]oxyphenyl]-2-oxoethyl]phosphonic acid?

The canonical SMILES for [1-[4-[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-carbonyl]oxyphenyl]-2-oxoethyl]phosphonic acid is COc1c(N2CC3CCCNC3C2)c(F)cc2c(=O)c(C(=O)Oc3ccc(C(C=O)P(=O)(O)O)cc3)cn(C3CC3)c12.

What is the InChIKey of [1-[4-[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-carbonyl]oxyphenyl]-2-oxoethyl]phosphonic acid?

The InChIKey is IGCHSIXPHBXZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN3O8P/c1-40-28-25-20(11-22(30)26(28)32-12-17-3-2-10-31-23(17)14-32)27(35)21(13-33(25)18-6-7-18)29(36)41-19-8-4-16(5-9-19)24(15-34)42(37,38)39/h4-5,8-9,11,13,15,17-18,23-24,31H,2-3,6-7,10,12,14H2,1H3,(H2,37,38,39).

What are the key properties of [1-[4-[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-carbonyl]oxyphenyl]-2-oxoethyl]phosphonic acid?

[1-[4-[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-carbonyl]oxyphenyl]-2-oxoethyl]phosphonic acid has a molecular weight of 599.55 g/mol, XLogP of 3.31, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[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-carbonyl]oxyphenyl]-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 59845440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).