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

C24H25F3N6O3 — CID 146465622

About [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[2-(difluoromethyl)-1-methylpyrrolidin-3-yl]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]-[2-(difluoromethyl)-1-methylpyrrolidin-3-yl]carbamic acid (PubChem CID 146465622) has the molecular formula C24H25F3N6O3 and a molecular weight of 502.50 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]-[2-(difluoromethyl)-1-methylpyrrolidin-3-yl]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]-[2-(difluoromethyl)-1-methylpyrrolidin-3-yl]carbamic acid
• PubChem CID: 146465622
• Molecular Formula: C24H25F3N6O3
• Molecular Weight: 502.50 g/mol
• Exact Mass: 502.19
• 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]-[2-(difluoromethyl)-1-methylpyrrolidin-3-yl]carbamic acid
• SMILES: Cc1c(-c2cc3cc(N(C(=O)O)C4CCN(C)C4C(F)F)ncc3c(N)c2F)cnc2c1NCCO2
• InChI: InChI=1S/C24H25F3N6O3/c1-11-14(9-31-23-20(11)29-4-6-36-23)13-7-12-8-17(30-10-15(12)19(28)18(13)25)33(24(34)35)16-3-5-32(2)21(16)22(26)27/h7-10,16,21-22,29H,3-6,28H2,1-2H3,(H,34,35)
• InChIKey: XSYPQTGENBMYJT-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 116.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.50
LogP ≤ 5	3.95
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]-[2-(difluoromethyl)-1-methylpyrrolidin-3-yl]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]-[2-(difluoromethyl)-1-methylpyrrolidin-3-yl]carbamic acid (CID 146465622) is [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[2-(difluoromethyl)-1-methylpyrrolidin-3-yl]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]-[2-(difluoromethyl)-1-methylpyrrolidin-3-yl]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]-[2-(difluoromethyl)-1-methylpyrrolidin-3-yl]carbamic acid is Cc1c(-c2cc3cc(N(C(=O)O)C4CCN(C)C4C(F)F)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]-[2-(difluoromethyl)-1-methylpyrrolidin-3-yl]carbamic acid?

The InChIKey is XSYPQTGENBMYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O3/c1-11-14(9-31-23-20(11)29-4-6-36-23)13-7-12-8-17(30-10-15(12)19(28)18(13)25)33(24(34)35)16-3-5-32(2)21(16)22(26)27/h7-10,16,21-22,29H,3-6,28H2,1-2H3,(H,34,35).

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]-[2-(difluoromethyl)-1-methylpyrrolidin-3-yl]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]-[2-(difluoromethyl)-1-methylpyrrolidin-3-yl]carbamic acid has a molecular weight of 502.50 g/mol, XLogP of 3.95, 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]-[2-(difluoromethyl)-1-methylpyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 146465622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).