[(2R)-1-hydroxypropan-2-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;[(2S)-1-hydroxypropan-2-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

C42H44F2N10O8 — CID 159067638

About [(2R)-1-hydroxypropan-2-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;[(2S)-1-hydroxypropan-2-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

[(2R)-1-hydroxypropan-2-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;[(2S)-1-hydroxypropan-2-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 159067638) has the molecular formula C42H44F2N10O8 and a molecular weight of 854.87 g/mol. Its IUPAC name is [(2R)-1-hydroxypropan-2-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;[(2S)-1-hydroxypropan-2-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: [(2R)-1-hydroxypropan-2-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;[(2S)-1-hydroxypropan-2-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: 159067638
• Molecular Formula: C42H44F2N10O8
• Molecular Weight: 854.87 g/mol
• Exact Mass: 854.33
• IUPAC Name: [(2R)-1-hydroxypropan-2-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;[(2S)-1-hydroxypropan-2-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)O[C@@H](C)CO)ncc3c(N)c2F)cnc2c1NCCO2.Cc1c(-c2cc3cc(NC(=O)O[C@H](C)CO)ncc3c(N)c2F)cnc2c1NCCO2
• InChI: InChI=1S/2C21H22FN5O4/c2*1-10(9-28)31-21(29)27-16-6-12-5-13(17(22)18(23)15(12)8-25-16)14-7-26-20-19(11(14)2)24-3-4-30-20/h2*5-8,10,24,28H,3-4,9,23H2,1-2H3,(H,25,27,29)/t2*10-/m10/s1
• InChIKey: JZGLEYKNZKPXGB-FTYBWHBYSA-N
• XLogP: 6.12
• TPSA: 263.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	854.87
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-hydroxypropan-2-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;[(2S)-1-hydroxypropan-2-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 [(2R)-1-hydroxypropan-2-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;[(2S)-1-hydroxypropan-2-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 159067638) is [(2R)-1-hydroxypropan-2-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;[(2S)-1-hydroxypropan-2-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 [(2R)-1-hydroxypropan-2-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;[(2S)-1-hydroxypropan-2-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 [(2R)-1-hydroxypropan-2-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;[(2S)-1-hydroxypropan-2-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)O[C@@H](C)CO)ncc3c(N)c2F)cnc2c1NCCO2.Cc1c(-c2cc3cc(NC(=O)O[C@H](C)CO)ncc3c(N)c2F)cnc2c1NCCO2.

What is the InChIKey of [(2R)-1-hydroxypropan-2-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;[(2S)-1-hydroxypropan-2-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 JZGLEYKNZKPXGB-FTYBWHBYSA-N. The full InChI is InChI=1S/2C21H22FN5O4/c2*1-10(9-28)31-21(29)27-16-6-12-5-13(17(22)18(23)15(12)8-25-16)14-7-26-20-19(11(14)2)24-3-4-30-20/h2*5-8,10,24,28H,3-4,9,23H2,1-2H3,(H,25,27,29)/t2*10-/m10/s1.

What are the key properties of [(2R)-1-hydroxypropan-2-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;[(2S)-1-hydroxypropan-2-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?

[(2R)-1-hydroxypropan-2-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;[(2S)-1-hydroxypropan-2-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 854.87 g/mol, XLogP of 6.12, 8 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-hydroxypropan-2-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;[(2S)-1-hydroxypropan-2-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 159067638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).