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

C24H26FN5O4 — CID 146465109

About [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-(4-ethyloxolan-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]-(4-ethyloxolan-3-yl)carbamic acid (PubChem CID 146465109) has the molecular formula C24H26FN5O4 and a molecular weight of 467.50 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]-(4-ethyloxolan-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]-(4-ethyloxolan-3-yl)carbamic acid
• PubChem CID: 146465109
• Molecular Formula: C24H26FN5O4
• Molecular Weight: 467.50 g/mol
• Exact Mass: 467.20
• 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]-(4-ethyloxolan-3-yl)carbamic acid
• SMILES: CCC1COCC1N(C(=O)O)c1cc2cc(-c3cnc4c(c3C)NCCO4)c(F)c(N)c2cn1
• InChI: InChI=1S/C24H26FN5O4/c1-3-13-10-33-11-18(13)30(24(31)32)19-7-14-6-15(20(25)21(26)17(14)9-28-19)16-8-29-23-22(12(16)2)27-4-5-34-23/h6-9,13,18,27H,3-5,10-11,26H2,1-2H3,(H,31,32)
• InChIKey: JDKQTKYRGCFJCG-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 122.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.50
LogP ≤ 5	4.04
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]-(4-ethyloxolan-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]-(4-ethyloxolan-3-yl)carbamic acid (CID 146465109) is [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-(4-ethyloxolan-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]-(4-ethyloxolan-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]-(4-ethyloxolan-3-yl)carbamic acid is CCC1COCC1N(C(=O)O)c1cc2cc(-c3cnc4c(c3C)NCCO4)c(F)c(N)c2cn1.

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]-(4-ethyloxolan-3-yl)carbamic acid?

The InChIKey is JDKQTKYRGCFJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O4/c1-3-13-10-33-11-18(13)30(24(31)32)19-7-14-6-15(20(25)21(26)17(14)9-28-19)16-8-29-23-22(12(16)2)27-4-5-34-23/h6-9,13,18,27H,3-5,10-11,26H2,1-2H3,(H,31,32).

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]-(4-ethyloxolan-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]-(4-ethyloxolan-3-yl)carbamic acid has a molecular weight of 467.50 g/mol, XLogP of 4.04, 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]-(4-ethyloxolan-3-yl)carbamic acid is sourced from PubChem (CID 146465109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).