(2-acetyl-2-azaspiro[3.3]heptan-6-yl) N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate

C26H27FN6O4 — CID 146463824

About (2-acetyl-2-azaspiro[3.3]heptan-6-yl) N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate

(2-acetyl-2-azaspiro[3.3]heptan-6-yl) N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate (PubChem CID 146463824) has the molecular formula C26H27FN6O4 and a molecular weight of 506.54 g/mol. Its IUPAC name is (2-acetyl-2-azaspiro[3.3]heptan-6-yl) N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate.

Molecular Properties

• Compound Name: (2-acetyl-2-azaspiro[3.3]heptan-6-yl) N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate
• PubChem CID: 146463824
• Molecular Formula: C26H27FN6O4
• Molecular Weight: 506.54 g/mol
• Exact Mass: 506.21
• IUPAC Name: (2-acetyl-2-azaspiro[3.3]heptan-6-yl) N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate
• SMILES: CC(=O)N1CC2(CC(OC(=O)Nc3cc4cc(-c5cnc6c(c5C)NCCO6)c(F)c(N)c4cn3)C2)C1
• InChI: InChI=1S/C26H27FN6O4/c1-13-18(9-31-24-23(13)29-3-4-36-24)17-5-15-6-20(30-10-19(15)22(28)21(17)27)32-25(35)37-16-7-26(8-16)11-33(12-26)14(2)34/h5-6,9-10,16,29H,3-4,7-8,11-12,28H2,1-2H3,(H,30,32,35)
• InChIKey: SNWBINGCXFYOIO-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 131.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.54
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-acetyl-2-azaspiro[3.3]heptan-6-yl) N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate?

The IUPAC name of (2-acetyl-2-azaspiro[3.3]heptan-6-yl) N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate (CID 146463824) is (2-acetyl-2-azaspiro[3.3]heptan-6-yl) N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate.

What is the SMILES notation for (2-acetyl-2-azaspiro[3.3]heptan-6-yl) N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate?

The canonical SMILES for (2-acetyl-2-azaspiro[3.3]heptan-6-yl) N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate is CC(=O)N1CC2(CC(OC(=O)Nc3cc4cc(-c5cnc6c(c5C)NCCO6)c(F)c(N)c4cn3)C2)C1.

What is the InChIKey of (2-acetyl-2-azaspiro[3.3]heptan-6-yl) N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate?

The InChIKey is SNWBINGCXFYOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O4/c1-13-18(9-31-24-23(13)29-3-4-36-24)17-5-15-6-20(30-10-19(15)22(28)21(17)27)32-25(35)37-16-7-26(8-16)11-33(12-26)14(2)34/h5-6,9-10,16,29H,3-4,7-8,11-12,28H2,1-2H3,(H,30,32,35).

What are the key properties of (2-acetyl-2-azaspiro[3.3]heptan-6-yl) N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate?

(2-acetyl-2-azaspiro[3.3]heptan-6-yl) N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate has a molecular weight of 506.54 g/mol, XLogP of 3.69, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2-acetyl-2-azaspiro[3.3]heptan-6-yl) N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate is sourced from PubChem (CID 146463824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).