7-[8-chloro-7-fluoro-3-[(2,3,3-trimethyl-1-oxoisoindol-5-yl)amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid

C29H25ClFN5O4 — CID 175798399

About 7-[8-chloro-7-fluoro-3-[(2,3,3-trimethyl-1-oxoisoindol-5-yl)amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid

7-[8-chloro-7-fluoro-3-[(2,3,3-trimethyl-1-oxoisoindol-5-yl)amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid (PubChem CID 175798399) has the molecular formula C29H25ClFN5O4 and a molecular weight of 562.00 g/mol. Its IUPAC name is 7-[8-chloro-7-fluoro-3-[(2,3,3-trimethyl-1-oxoisoindol-5-yl)amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 7-[8-chloro-7-fluoro-3-[(2,3,3-trimethyl-1-oxoisoindol-5-yl)amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid
• PubChem CID: 175798399
• Molecular Formula: C29H25ClFN5O4
• Molecular Weight: 562.00 g/mol
• Exact Mass: 561.16
• IUPAC Name: 7-[8-chloro-7-fluoro-3-[(2,3,3-trimethyl-1-oxoisoindol-5-yl)amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid
• SMILES: Cc1c(-c2cc3cc(Nc4ccc5c(c4)C(C)(C)N(C)C5=O)ncc3c(Cl)c2F)cnc2c1N(C(=O)O)CCO2
• InChI: InChI=1S/C29H25ClFN5O4/c1-14-19(12-33-26-25(14)36(28(38)39)7-8-40-26)18-9-15-10-22(32-13-20(15)23(30)24(18)31)34-16-5-6-17-21(11-16)29(2,3)35(4)27(17)37/h5-6,9-13H,7-8H2,1-4H3,(H,32,34)(H,38,39)
• InChIKey: BAGSTAFZUCYNBK-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 107.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.00
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[8-chloro-7-fluoro-3-[(2,3,3-trimethyl-1-oxoisoindol-5-yl)amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid?

The IUPAC name of 7-[8-chloro-7-fluoro-3-[(2,3,3-trimethyl-1-oxoisoindol-5-yl)amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid (CID 175798399) is 7-[8-chloro-7-fluoro-3-[(2,3,3-trimethyl-1-oxoisoindol-5-yl)amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid.

What is the SMILES notation for 7-[8-chloro-7-fluoro-3-[(2,3,3-trimethyl-1-oxoisoindol-5-yl)amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid?

The canonical SMILES for 7-[8-chloro-7-fluoro-3-[(2,3,3-trimethyl-1-oxoisoindol-5-yl)amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid is Cc1c(-c2cc3cc(Nc4ccc5c(c4)C(C)(C)N(C)C5=O)ncc3c(Cl)c2F)cnc2c1N(C(=O)O)CCO2.

What is the InChIKey of 7-[8-chloro-7-fluoro-3-[(2,3,3-trimethyl-1-oxoisoindol-5-yl)amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid?

The InChIKey is BAGSTAFZUCYNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClFN5O4/c1-14-19(12-33-26-25(14)36(28(38)39)7-8-40-26)18-9-15-10-22(32-13-20(15)23(30)24(18)31)34-16-5-6-17-21(11-16)29(2,3)35(4)27(17)37/h5-6,9-13H,7-8H2,1-4H3,(H,32,34)(H,38,39).

What are the key properties of 7-[8-chloro-7-fluoro-3-[(2,3,3-trimethyl-1-oxoisoindol-5-yl)amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid?

7-[8-chloro-7-fluoro-3-[(2,3,3-trimethyl-1-oxoisoindol-5-yl)amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid has a molecular weight of 562.00 g/mol, XLogP of 6.34, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[8-chloro-7-fluoro-3-[(2,3,3-trimethyl-1-oxoisoindol-5-yl)amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid is sourced from PubChem (CID 175798399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).