6-[6-fluoro-4-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid

C29H29FN8O4 — CID 135347149

About 6-[6-fluoro-4-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid

6-[6-fluoro-4-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 135347149) has the molecular formula C29H29FN8O4 and a molecular weight of 572.60 g/mol. Its IUPAC name is 6-[6-fluoro-4-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[6-fluoro-4-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 135347149
• Molecular Formula: C29H29FN8O4
• Molecular Weight: 572.60 g/mol
• Exact Mass: 572.23
• IUPAC Name: 6-[6-fluoro-4-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid
• SMILES: CNc1cc(F)cc2c1[nH]c1ncc(-c3cnc4c(c3)c(=O)c(C(=O)O)cn4NC)c(N3CC4OCCN(C)C4C3)c12
• InChI: InChI=1S/C29H29FN8O4/c1-31-20-8-15(30)7-16-23-25(37-12-21-22(13-37)42-5-4-36(21)3)18(10-33-27(23)35-24(16)20)14-6-17-26(39)19(29(40)41)11-38(32-2)28(17)34-9-14/h6-11,21-22,31-32H,4-5,12-13H2,1-3H3,(H,33,35)(H,40,41)
• InChIKey: YVFXHVDEVZBWPW-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 140.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.60
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[6-fluoro-4-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 6-[6-fluoro-4-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 135347149) is 6-[6-fluoro-4-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid.

What is the SMILES notation for 6-[6-fluoro-4-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for 6-[6-fluoro-4-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid is CNc1cc(F)cc2c1[nH]c1ncc(-c3cnc4c(c3)c(=O)c(C(=O)O)cn4NC)c(N3CC4OCCN(C)C4C3)c12.

What is the InChIKey of 6-[6-fluoro-4-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is YVFXHVDEVZBWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN8O4/c1-31-20-8-15(30)7-16-23-25(37-12-21-22(13-37)42-5-4-36(21)3)18(10-33-27(23)35-24(16)20)14-6-17-26(39)19(29(40)41)11-38(32-2)28(17)34-9-14/h6-11,21-22,31-32H,4-5,12-13H2,1-3H3,(H,33,35)(H,40,41).

What are the key properties of 6-[6-fluoro-4-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid?

6-[6-fluoro-4-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 572.60 g/mol, XLogP of 2.66, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-fluoro-4-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 135347149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).