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

C26H27FN6O4 — CID 146464883

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-(azetidine-1-carbonyl)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-(azetidine-1-carbonyl)cyclobutyl]carbamic acid (PubChem CID 146464883) has the molecular formula C26H27FN6O4 and a molecular weight of 506.54 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-(azetidine-1-carbonyl)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-(azetidine-1-carbonyl)cyclobutyl]carbamic acid
• PubChem CID: 146464883
• Molecular Formula: C26H27FN6O4
• Molecular Weight: 506.54 g/mol
• Exact Mass: 506.21
• 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-(azetidine-1-carbonyl)cyclobutyl]carbamic acid
• SMILES: Cc1c(-c2cc3cc(N(C(=O)O)C4CC(C(=O)N5CCC5)C4)ncc3c(N)c2F)cnc2c1NCCO2
• InChI: InChI=1S/C26H27FN6O4/c1-13-18(11-31-24-23(13)29-3-6-37-24)17-9-14-10-20(30-12-19(14)22(28)21(17)27)33(26(35)36)16-7-15(8-16)25(34)32-4-2-5-32/h9-12,15-16,29H,2-8,28H2,1H3,(H,35,36)
• InChIKey: OTCDJQXNCSGNQI-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 133.91 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	506.54
LogP ≤ 5	3.63
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-(azetidine-1-carbonyl)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-(azetidine-1-carbonyl)cyclobutyl]carbamic acid (CID 146464883) 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-(azetidine-1-carbonyl)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-(azetidine-1-carbonyl)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-(azetidine-1-carbonyl)cyclobutyl]carbamic acid is Cc1c(-c2cc3cc(N(C(=O)O)C4CC(C(=O)N5CCC5)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-(azetidine-1-carbonyl)cyclobutyl]carbamic acid?

The InChIKey is OTCDJQXNCSGNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O4/c1-13-18(11-31-24-23(13)29-3-6-37-24)17-9-14-10-20(30-12-19(14)22(28)21(17)27)33(26(35)36)16-7-15(8-16)25(34)32-4-2-5-32/h9-12,15-16,29H,2-8,28H2,1H3,(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-(azetidine-1-carbonyl)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-(azetidine-1-carbonyl)cyclobutyl]carbamic acid has a molecular weight of 506.54 g/mol, XLogP of 3.63, 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-(azetidine-1-carbonyl)cyclobutyl]carbamic acid is sourced from PubChem (CID 146464883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).