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

C23H24FN5O4 — CID 146464269

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-hydroxy-3-methylcyclobutyl)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-hydroxy-3-methylcyclobutyl)carbamic acid (PubChem CID 146464269) has the molecular formula C23H24FN5O4 and a molecular weight of 453.47 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-hydroxy-3-methylcyclobutyl)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-hydroxy-3-methylcyclobutyl)carbamic acid
• PubChem CID: 146464269
• Molecular Formula: C23H24FN5O4
• Molecular Weight: 453.47 g/mol
• Exact Mass: 453.18
• 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-hydroxy-3-methylcyclobutyl)carbamic acid
• SMILES: Cc1c(-c2cc3cc(N(C(=O)O)C4CC(C)(O)C4)ncc3c(N)c2F)cnc2c1NCCO2
• InChI: InChI=1S/C23H24FN5O4/c1-11-15(9-28-21-20(11)26-3-4-33-21)14-5-12-6-17(27-10-16(12)19(25)18(14)24)29(22(30)31)13-7-23(2,32)8-13/h5-6,9-10,13,26,32H,3-4,7-8,25H2,1-2H3,(H,30,31)
• InChIKey: IYVTXLKMXBJSSZ-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 133.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.47
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	4
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-hydroxy-3-methylcyclobutyl)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-hydroxy-3-methylcyclobutyl)carbamic acid (CID 146464269) 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-hydroxy-3-methylcyclobutyl)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-hydroxy-3-methylcyclobutyl)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-hydroxy-3-methylcyclobutyl)carbamic acid is Cc1c(-c2cc3cc(N(C(=O)O)C4CC(C)(O)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-hydroxy-3-methylcyclobutyl)carbamic acid?

The InChIKey is IYVTXLKMXBJSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O4/c1-11-15(9-28-21-20(11)26-3-4-33-21)14-5-12-6-17(27-10-16(12)19(25)18(14)24)29(22(30)31)13-7-23(2,32)8-13/h5-6,9-10,13,26,32H,3-4,7-8,25H2,1-2H3,(H,30,31).

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-hydroxy-3-methylcyclobutyl)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-hydroxy-3-methylcyclobutyl)carbamic acid has a molecular weight of 453.47 g/mol, XLogP of 3.53, 3 rotatable bonds, 4 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-hydroxy-3-methylcyclobutyl)carbamic acid is sourced from PubChem (CID 146464269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).