[(1S,5R)-7-(oxetan-3-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-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

C28H31FN6O5 — CID 175859992

About [(1S,5R)-7-(oxetan-3-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-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

[(1S,5R)-7-(oxetan-3-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-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 175859992) has the molecular formula C28H31FN6O5 and a molecular weight of 550.59 g/mol. Its IUPAC name is [(1S,5R)-7-(oxetan-3-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-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: [(1S,5R)-7-(oxetan-3-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-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: 175859992
• Molecular Formula: C28H31FN6O5
• Molecular Weight: 550.59 g/mol
• Exact Mass: 550.23
• IUPAC Name: [(1S,5R)-7-(oxetan-3-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-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: Cc1c(-c2cc3cc(NC(=O)OC4[C@@H]5COC[C@H]4CN(C4COC4)C5)ncc3c(N)c2F)cnc2c1NCCO2
• InChI: InChI=1S/C28H31FN6O5/c1-14-20(6-33-27-25(14)31-2-3-39-27)19-4-15-5-22(32-7-21(15)24(30)23(19)29)34-28(36)40-26-16-8-35(18-12-38-13-18)9-17(26)11-37-10-16/h4-7,16-18,26,31H,2-3,8-13,30H2,1H3,(H,32,34,36)/t16-,17+,26?
• InChIKey: KYJARIIGXZQIDW-QUZBXDHSSA-N
• XLogP: 3.02
• TPSA: 133.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.59
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-7-(oxetan-3-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-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 [(1S,5R)-7-(oxetan-3-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-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 175859992) is [(1S,5R)-7-(oxetan-3-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-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 [(1S,5R)-7-(oxetan-3-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-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 [(1S,5R)-7-(oxetan-3-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-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 Cc1c(-c2cc3cc(NC(=O)OC4[C@@H]5COC[C@H]4CN(C4COC4)C5)ncc3c(N)c2F)cnc2c1NCCO2.

What is the InChIKey of [(1S,5R)-7-(oxetan-3-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-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 KYJARIIGXZQIDW-QUZBXDHSSA-N. The full InChI is InChI=1S/C28H31FN6O5/c1-14-20(6-33-27-25(14)31-2-3-39-27)19-4-15-5-22(32-7-21(15)24(30)23(19)29)34-28(36)40-26-16-8-35(18-12-38-13-18)9-17(26)11-37-10-16/h4-7,16-18,26,31H,2-3,8-13,30H2,1H3,(H,32,34,36)/t16-,17+,26?.

What are the key properties of [(1S,5R)-7-(oxetan-3-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-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?

[(1S,5R)-7-(oxetan-3-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-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 550.59 g/mol, XLogP of 3.02, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5R)-7-(oxetan-3-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-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 175859992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).