[3-(2-hydroxypropan-2-yl)cyclobutyl] 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

C50H56F2N10O8 — CID 161242317

About [3-(2-hydroxypropan-2-yl)cyclobutyl] 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

[3-(2-hydroxypropan-2-yl)cyclobutyl] 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 161242317) has the molecular formula C50H56F2N10O8 and a molecular weight of 963.06 g/mol. Its IUPAC name is [3-(2-hydroxypropan-2-yl)cyclobutyl] 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: [3-(2-hydroxypropan-2-yl)cyclobutyl] 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: 161242317
• Molecular Formula: C50H56F2N10O8
• Molecular Weight: 963.06 g/mol
• Exact Mass: 962.43
• IUPAC Name: [3-(2-hydroxypropan-2-yl)cyclobutyl] 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)OC4CC(C(C)(C)O)C4)ncc3c(N)c2F)cnc2c1NCCO2.Cc1c(-c2cc3cc(NC(=O)OC4CC(C(C)(C)O)C4)ncc3c(N)c2F)cnc2c1NCCO2
• InChI: InChI=1S/2C25H28FN5O4/c2*1-12-17(10-30-23-22(12)28-4-5-34-23)16-6-13-7-19(29-11-18(13)21(27)20(16)26)31-24(32)35-15-8-14(9-15)25(2,3)33/h2*6-7,10-11,14-15,28,33H,4-5,8-9,27H2,1-3H3,(H,29,31,32)
• InChIKey: VAEHXBSGOSFRSC-UHFFFAOYSA-N
• XLogP: 8.46
• TPSA: 263.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	963.06
LogP ≤ 5	8.46
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 [3-(2-hydroxypropan-2-yl)cyclobutyl] 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 [3-(2-hydroxypropan-2-yl)cyclobutyl] 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 161242317) is [3-(2-hydroxypropan-2-yl)cyclobutyl] 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 [3-(2-hydroxypropan-2-yl)cyclobutyl] 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 [3-(2-hydroxypropan-2-yl)cyclobutyl] 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)OC4CC(C(C)(C)O)C4)ncc3c(N)c2F)cnc2c1NCCO2.Cc1c(-c2cc3cc(NC(=O)OC4CC(C(C)(C)O)C4)ncc3c(N)c2F)cnc2c1NCCO2.

What is the InChIKey of [3-(2-hydroxypropan-2-yl)cyclobutyl] 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 VAEHXBSGOSFRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H28FN5O4/c2*1-12-17(10-30-23-22(12)28-4-5-34-23)16-6-13-7-19(29-11-18(13)21(27)20(16)26)31-24(32)35-15-8-14(9-15)25(2,3)33/h2*6-7,10-11,14-15,28,33H,4-5,8-9,27H2,1-3H3,(H,29,31,32).

What are the key properties of [3-(2-hydroxypropan-2-yl)cyclobutyl] 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?

[3-(2-hydroxypropan-2-yl)cyclobutyl] 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 963.06 g/mol, XLogP of 8.46, 8 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2-hydroxypropan-2-yl)cyclobutyl] 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 161242317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).