[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[7-(oxetan-3-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]carbamic acid

C28H31FN6O5 — CID 146465348

About [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[7-(oxetan-3-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-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]-[7-(oxetan-3-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]carbamic acid (PubChem CID 146465348) has the molecular formula C28H31FN6O5 and a molecular weight of 550.59 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]-[7-(oxetan-3-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-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]-[7-(oxetan-3-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]carbamic acid
• PubChem CID: 146465348
• Molecular Formula: C28H31FN6O5
• Molecular Weight: 550.59 g/mol
• Exact Mass: 550.23
• 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]-[7-(oxetan-3-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]carbamic acid
• SMILES: Cc1c(-c2cc3cc(N(C(=O)O)C4C5COCC4CN(C4COC4)C5)ncc3c(N)c2F)cnc2c1NCCO2
• InChI: InChI=1S/C28H31FN6O5/c1-14-20(6-33-27-25(14)31-2-3-40-27)19-4-15-5-22(32-7-21(15)24(30)23(19)29)35(28(36)37)26-16-8-34(18-12-39-13-18)9-17(26)11-38-10-16/h4-7,16-18,26,31H,2-3,8-13,30H2,1H3,(H,36,37)
• InChIKey: NLLOYJZVJMPERP-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 135.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.59
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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]-[7-(oxetan-3-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-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]-[7-(oxetan-3-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]carbamic acid (CID 146465348) is [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[7-(oxetan-3-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-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]-[7-(oxetan-3-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-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]-[7-(oxetan-3-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]carbamic acid is Cc1c(-c2cc3cc(N(C(=O)O)C4C5COCC4CN(C4COC4)C5)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]-[7-(oxetan-3-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]carbamic acid?

The InChIKey is NLLOYJZVJMPERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O5/c1-14-20(6-33-27-25(14)31-2-3-40-27)19-4-15-5-22(32-7-21(15)24(30)23(19)29)35(28(36)37)26-16-8-34(18-12-39-13-18)9-17(26)11-38-10-16/h4-7,16-18,26,31H,2-3,8-13,30H2,1H3,(H,36,37).

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]-[7-(oxetan-3-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-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]-[7-(oxetan-3-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]carbamic acid has a molecular weight of 550.59 g/mol, XLogP of 2.96, 4 rotatable bonds, 3 hydrogen bond donors, and 9 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]-[7-(oxetan-3-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]carbamic acid is sourced from PubChem (CID 146465348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).