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

C28H25ClFN5O3 — CID 175798425

About 7-[8-chloro-7-fluoro-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-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-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid (PubChem CID 175798425) has the molecular formula C28H25ClFN5O3 and a molecular weight of 533.99 g/mol. Its IUPAC name is 7-[8-chloro-7-fluoro-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-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-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid
• PubChem CID: 175798425
• Molecular Formula: C28H25ClFN5O3
• Molecular Weight: 533.99 g/mol
• Exact Mass: 533.16
• IUPAC Name: 7-[8-chloro-7-fluoro-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid
• SMILES: Cc1c(-c2cc3cc(Nc4ccc5c(c4)CN(C)CC5)ncc3c(Cl)c2F)cnc2c1N(C(=O)O)CCO2
• InChI: InChI=1S/C28H25ClFN5O3/c1-15-21(12-32-27-26(15)35(28(36)37)7-8-38-27)20-10-17-11-23(31-13-22(17)24(29)25(20)30)33-19-4-3-16-5-6-34(2)14-18(16)9-19/h3-4,9-13H,5-8,14H2,1-2H3,(H,31,33)(H,36,37)
• InChIKey: QBPLFKZHVDKDKI-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 90.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.99
LogP ≤ 5	6.01
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-methyl-3,4-dihydro-1H-isoquinolin-7-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-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid (CID 175798425) is 7-[8-chloro-7-fluoro-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-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-methyl-3,4-dihydro-1H-isoquinolin-7-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-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid is Cc1c(-c2cc3cc(Nc4ccc5c(c4)CN(C)CC5)ncc3c(Cl)c2F)cnc2c1N(C(=O)O)CCO2.

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

The InChIKey is QBPLFKZHVDKDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN5O3/c1-15-21(12-32-27-26(15)35(28(36)37)7-8-38-27)20-10-17-11-23(31-13-22(17)24(29)25(20)30)33-19-4-3-16-5-6-34(2)14-18(16)9-19/h3-4,9-13H,5-8,14H2,1-2H3,(H,31,33)(H,36,37).

What are the key properties of 7-[8-chloro-7-fluoro-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-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-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid has a molecular weight of 533.99 g/mol, XLogP of 6.01, 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-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid is sourced from PubChem (CID 175798425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).