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

C24H26FN5O4 — CID 146465390

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-methoxy-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-methoxy-3-methylcyclobutyl)carbamic acid (PubChem CID 146465390) 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]-(3-methoxy-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-methoxy-3-methylcyclobutyl)carbamic acid
• PubChem CID: 146465390
• 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]-(3-methoxy-3-methylcyclobutyl)carbamic acid
• SMILES: COC1(C)CC(N(C(=O)O)c2cc3cc(-c4cnc5c(c4C)NCCO5)c(F)c(N)c3cn2)C1
• InChI: InChI=1S/C24H26FN5O4/c1-12-16(10-29-22-21(12)27-4-5-34-22)15-6-13-7-18(28-11-17(13)20(26)19(15)25)30(23(31)32)14-8-24(2,9-14)33-3/h6-7,10-11,14,27H,4-5,8-9,26H2,1-3H3,(H,31,32)
• InChIKey: VEIFHZPJBYQACF-UHFFFAOYSA-N
• XLogP: 4.18
• 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	4.18
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-methoxy-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-methoxy-3-methylcyclobutyl)carbamic acid (CID 146465390) 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-methoxy-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-methoxy-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-methoxy-3-methylcyclobutyl)carbamic acid is COC1(C)CC(N(C(=O)O)c2cc3cc(-c4cnc5c(c4C)NCCO5)c(F)c(N)c3cn2)C1.

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-methoxy-3-methylcyclobutyl)carbamic acid?

The InChIKey is VEIFHZPJBYQACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O4/c1-12-16(10-29-22-21(12)27-4-5-34-22)15-6-13-7-18(28-11-17(13)20(26)19(15)25)30(23(31)32)14-8-24(2,9-14)33-3/h6-7,10-11,14,27H,4-5,8-9,26H2,1-3H3,(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]-(3-methoxy-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-methoxy-3-methylcyclobutyl)carbamic acid has a molecular weight of 467.50 g/mol, XLogP of 4.18, 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-methoxy-3-methylcyclobutyl)carbamic acid is sourced from PubChem (CID 146465390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).