[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl] N-[(3R)-1-methylpyrrolidin-3-yl]carbamate

C23H25FN6O3 — CID 175145848

About [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl] N-[(3R)-1-methylpyrrolidin-3-yl]carbamate

[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl] N-[(3R)-1-methylpyrrolidin-3-yl]carbamate (PubChem CID 175145848) has the molecular formula C23H25FN6O3 and a molecular weight of 452.49 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] N-[(3R)-1-methylpyrrolidin-3-yl]carbamate.

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] N-[(3R)-1-methylpyrrolidin-3-yl]carbamate
• PubChem CID: 175145848
• Molecular Formula: C23H25FN6O3
• Molecular Weight: 452.49 g/mol
• Exact Mass: 452.20
• 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] N-[(3R)-1-methylpyrrolidin-3-yl]carbamate
• SMILES: Cc1c(-c2cc3cc(OC(=O)N[C@@H]4CCN(C)C4)ncc3c(N)c2F)cnc2c1NCCO2
• InChI: InChI=1S/C23H25FN6O3/c1-12-16(9-28-22-21(12)26-4-6-32-22)15-7-13-8-18(27-10-17(13)20(25)19(15)24)33-23(31)29-14-3-5-30(2)11-14/h7-10,14,26H,3-6,11,25H2,1-2H3,(H,29,31)/t14-/m1/s1
• InChIKey: JQERFYLCPJTWER-CQSZACIVSA-N
• XLogP: 2.92
• TPSA: 114.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.49
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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] N-[(3R)-1-methylpyrrolidin-3-yl]carbamate?

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] N-[(3R)-1-methylpyrrolidin-3-yl]carbamate (CID 175145848) is [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl] N-[(3R)-1-methylpyrrolidin-3-yl]carbamate.

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] N-[(3R)-1-methylpyrrolidin-3-yl]carbamate?

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] N-[(3R)-1-methylpyrrolidin-3-yl]carbamate is Cc1c(-c2cc3cc(OC(=O)N[C@@H]4CCN(C)C4)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] N-[(3R)-1-methylpyrrolidin-3-yl]carbamate?

The InChIKey is JQERFYLCPJTWER-CQSZACIVSA-N. The full InChI is InChI=1S/C23H25FN6O3/c1-12-16(9-28-22-21(12)26-4-6-32-22)15-7-13-8-18(27-10-17(13)20(25)19(15)24)33-23(31)29-14-3-5-30(2)11-14/h7-10,14,26H,3-6,11,25H2,1-2H3,(H,29,31)/t14-/m1/s1.

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] N-[(3R)-1-methylpyrrolidin-3-yl]carbamate?

[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl] N-[(3R)-1-methylpyrrolidin-3-yl]carbamate has a molecular weight of 452.49 g/mol, XLogP of 2.92, 3 rotatable bonds, 3 hydrogen bond donors, and 8 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] N-[(3R)-1-methylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 175145848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).