7-[7-fluoro-3-[1-(1-methylpyrazol-4-yl)ethylcarbamoylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid

C25H24FN7O4 — CID 146464548

About 7-[7-fluoro-3-[1-(1-methylpyrazol-4-yl)ethylcarbamoylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid

7-[7-fluoro-3-[1-(1-methylpyrazol-4-yl)ethylcarbamoylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid (PubChem CID 146464548) has the molecular formula C25H24FN7O4 and a molecular weight of 505.51 g/mol. Its IUPAC name is 7-[7-fluoro-3-[1-(1-methylpyrazol-4-yl)ethylcarbamoylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 7-[7-fluoro-3-[1-(1-methylpyrazol-4-yl)ethylcarbamoylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid
• PubChem CID: 146464548
• Molecular Formula: C25H24FN7O4
• Molecular Weight: 505.51 g/mol
• Exact Mass: 505.19
• IUPAC Name: 7-[7-fluoro-3-[1-(1-methylpyrazol-4-yl)ethylcarbamoylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid
• SMILES: Cc1c(-c2cc3cc(NC(=O)NC(C)c4cnn(C)c4)ncc3cc2F)cnc2c1N(C(=O)O)CCO2
• InChI: InChI=1S/C25H24FN7O4/c1-13-19(11-28-23-22(13)33(25(35)36)4-5-37-23)18-6-15-8-21(27-9-16(15)7-20(18)26)31-24(34)30-14(2)17-10-29-32(3)12-17/h6-12,14H,4-5H2,1-3H3,(H,35,36)(H2,27,30,31,34)
• InChIKey: UOJUOKVYAHVUCU-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 134.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.51
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[7-fluoro-3-[1-(1-methylpyrazol-4-yl)ethylcarbamoylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid?

The IUPAC name of 7-[7-fluoro-3-[1-(1-methylpyrazol-4-yl)ethylcarbamoylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid (CID 146464548) is 7-[7-fluoro-3-[1-(1-methylpyrazol-4-yl)ethylcarbamoylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid.

What is the SMILES notation for 7-[7-fluoro-3-[1-(1-methylpyrazol-4-yl)ethylcarbamoylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid?

The canonical SMILES for 7-[7-fluoro-3-[1-(1-methylpyrazol-4-yl)ethylcarbamoylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid is Cc1c(-c2cc3cc(NC(=O)NC(C)c4cnn(C)c4)ncc3cc2F)cnc2c1N(C(=O)O)CCO2.

What is the InChIKey of 7-[7-fluoro-3-[1-(1-methylpyrazol-4-yl)ethylcarbamoylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid?

The InChIKey is UOJUOKVYAHVUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN7O4/c1-13-19(11-28-23-22(13)33(25(35)36)4-5-37-23)18-6-15-8-21(27-9-16(15)7-20(18)26)31-24(34)30-14(2)17-10-29-32(3)12-17/h6-12,14H,4-5H2,1-3H3,(H,35,36)(H2,27,30,31,34).

What are the key properties of 7-[7-fluoro-3-[1-(1-methylpyrazol-4-yl)ethylcarbamoylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid?

7-[7-fluoro-3-[1-(1-methylpyrazol-4-yl)ethylcarbamoylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid has a molecular weight of 505.51 g/mol, XLogP of 4.24, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[7-fluoro-3-[1-(1-methylpyrazol-4-yl)ethylcarbamoylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid is sourced from PubChem (CID 146464548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).