6-[5,6-difluoro-8-(methylamino)-4-(8-methyl-3,8-diazabicyclo[4.2.0]octan-3-yl)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid

C29H27F2N7O3 — CID 135346392

About 6-[5,6-difluoro-8-(methylamino)-4-(8-methyl-3,8-diazabicyclo[4.2.0]octan-3-yl)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid

6-[5,6-difluoro-8-(methylamino)-4-(8-methyl-3,8-diazabicyclo[4.2.0]octan-3-yl)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 135346392) has the molecular formula C29H27F2N7O3 and a molecular weight of 559.58 g/mol. Its IUPAC name is 6-[5,6-difluoro-8-(methylamino)-4-(8-methyl-3,8-diazabicyclo[4.2.0]octan-3-yl)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[5,6-difluoro-8-(methylamino)-4-(8-methyl-3,8-diazabicyclo[4.2.0]octan-3-yl)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 135346392
• Molecular Formula: C29H27F2N7O3
• Molecular Weight: 559.58 g/mol
• Exact Mass: 559.21
• IUPAC Name: 6-[5,6-difluoro-8-(methylamino)-4-(8-methyl-3,8-diazabicyclo[4.2.0]octan-3-yl)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
• SMILES: CNc1cc(F)c(F)c2c1[nH]c1ncc(-c3cnc4c(c3)c(=O)c(C(=O)O)cn4C)c(N3CCC4CN(C)C4C3)c12
• InChI: InChI=1S/C29H27F2N7O3/c1-32-19-7-18(30)23(31)21-22-25(38-5-4-13-10-36(2)20(13)12-38)16(9-33-27(22)35-24(19)21)14-6-15-26(39)17(29(40)41)11-37(3)28(15)34-8-14/h6-9,11,13,20,32H,4-5,10,12H2,1-3H3,(H,33,35)(H,40,41)
• InChIKey: FXGAGLNXOCTRQC-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 119.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.58
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[5,6-difluoro-8-(methylamino)-4-(8-methyl-3,8-diazabicyclo[4.2.0]octan-3-yl)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 6-[5,6-difluoro-8-(methylamino)-4-(8-methyl-3,8-diazabicyclo[4.2.0]octan-3-yl)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 135346392) is 6-[5,6-difluoro-8-(methylamino)-4-(8-methyl-3,8-diazabicyclo[4.2.0]octan-3-yl)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid.

What is the SMILES notation for 6-[5,6-difluoro-8-(methylamino)-4-(8-methyl-3,8-diazabicyclo[4.2.0]octan-3-yl)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for 6-[5,6-difluoro-8-(methylamino)-4-(8-methyl-3,8-diazabicyclo[4.2.0]octan-3-yl)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid is CNc1cc(F)c(F)c2c1[nH]c1ncc(-c3cnc4c(c3)c(=O)c(C(=O)O)cn4C)c(N3CCC4CN(C)C4C3)c12.

What is the InChIKey of 6-[5,6-difluoro-8-(methylamino)-4-(8-methyl-3,8-diazabicyclo[4.2.0]octan-3-yl)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is FXGAGLNXOCTRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N7O3/c1-32-19-7-18(30)23(31)21-22-25(38-5-4-13-10-36(2)20(13)12-38)16(9-33-27(22)35-24(19)21)14-6-15-26(39)17(29(40)41)11-37(3)28(15)34-8-14/h6-9,11,13,20,32H,4-5,10,12H2,1-3H3,(H,33,35)(H,40,41).

What are the key properties of 6-[5,6-difluoro-8-(methylamino)-4-(8-methyl-3,8-diazabicyclo[4.2.0]octan-3-yl)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid?

6-[5,6-difluoro-8-(methylamino)-4-(8-methyl-3,8-diazabicyclo[4.2.0]octan-3-yl)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 559.58 g/mol, XLogP of 3.79, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5,6-difluoro-8-(methylamino)-4-(8-methyl-3,8-diazabicyclo[4.2.0]octan-3-yl)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 135346392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).