[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[3-(3,3-difluoroazetidin-1-yl)cyclobutyl]carbamic acid

C25H25F3N6O3 — CID 146465725

About [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[3-(3,3-difluoroazetidin-1-yl)cyclobutyl]carbamic acid

[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[3-(3,3-difluoroazetidin-1-yl)cyclobutyl]carbamic acid (PubChem CID 146465725) has the molecular formula C25H25F3N6O3 and a molecular weight of 514.51 g/mol. Its IUPAC name is [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[3-(3,3-difluoroazetidin-1-yl)cyclobutyl]carbamic acid.

Molecular Properties

• Compound Name: [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[3-(3,3-difluoroazetidin-1-yl)cyclobutyl]carbamic acid
• PubChem CID: 146465725
• Molecular Formula: C25H25F3N6O3
• Molecular Weight: 514.51 g/mol
• Exact Mass: 514.19
• IUPAC Name: [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[3-(3,3-difluoroazetidin-1-yl)cyclobutyl]carbamic acid
• SMILES: Cc1c(-c2cc3cc(N(C(=O)O)C4CC(N5CC(F)(F)C5)C4)ncc3c(N)c2F)cnc2c1NCCO2
• InChI: InChI=1S/C25H25F3N6O3/c1-12-17(8-32-23-22(12)30-2-3-37-23)16-4-13-5-19(31-9-18(13)21(29)20(16)26)34(24(35)36)15-6-14(7-15)33-10-25(27,28)11-33/h4-5,8-9,14-15,30H,2-3,6-7,10-11,29H2,1H3,(H,35,36)
• InChIKey: DFZAPOHWXITHNY-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 116.84 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	514.51
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[3-(3,3-difluoroazetidin-1-yl)cyclobutyl]carbamic acid?

The IUPAC name of [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[3-(3,3-difluoroazetidin-1-yl)cyclobutyl]carbamic acid (CID 146465725) is [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[3-(3,3-difluoroazetidin-1-yl)cyclobutyl]carbamic acid.

What is the SMILES notation for [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[3-(3,3-difluoroazetidin-1-yl)cyclobutyl]carbamic acid?

The canonical SMILES for [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[3-(3,3-difluoroazetidin-1-yl)cyclobutyl]carbamic acid is Cc1c(-c2cc3cc(N(C(=O)O)C4CC(N5CC(F)(F)C5)C4)ncc3c(N)c2F)cnc2c1NCCO2.

What is the InChIKey of [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[3-(3,3-difluoroazetidin-1-yl)cyclobutyl]carbamic acid?

The InChIKey is DFZAPOHWXITHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O3/c1-12-17(8-32-23-22(12)30-2-3-37-23)16-4-13-5-19(31-9-18(13)21(29)20(16)26)34(24(35)36)15-6-14(7-15)33-10-25(27,28)11-33/h4-5,8-9,14-15,30H,2-3,6-7,10-11,29H2,1H3,(H,35,36).

What are the key properties of [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[3-(3,3-difluoroazetidin-1-yl)cyclobutyl]carbamic acid?

[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[3-(3,3-difluoroazetidin-1-yl)cyclobutyl]carbamic acid has a molecular weight of 514.51 g/mol, XLogP of 4.10, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[3-(3,3-difluoroazetidin-1-yl)cyclobutyl]carbamic acid is sourced from PubChem (CID 146465725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).