[(3S)-oxolan-3-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

C22H22FN5O4 — CID 146465738

About [(3S)-oxolan-3-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

[(3S)-oxolan-3-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 146465738) has the molecular formula C22H22FN5O4 and a molecular weight of 439.45 g/mol. Its IUPAC name is [(3S)-oxolan-3-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: [(3S)-oxolan-3-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: 146465738
• Molecular Formula: C22H22FN5O4
• Molecular Weight: 439.45 g/mol
• Exact Mass: 439.17
• IUPAC Name: [(3S)-oxolan-3-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]4CCOC4)ncc3c(N)c2F)cnc2c1NCCO2
• InChI: InChI=1S/C22H22FN5O4/c1-11-15(8-27-21-20(11)25-3-5-31-21)14-6-12-7-17(26-9-16(12)19(24)18(14)23)28-22(29)32-13-2-4-30-10-13/h6-9,13,25H,2-5,10,24H2,1H3,(H,26,28,29)/t13-/m0/s1
• InChIKey: BVDMNMFXOJZQQT-ZDUSSCGKSA-N
• XLogP: 3.47
• TPSA: 120.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.45
LogP ≤ 5	3.47
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 [(3S)-oxolan-3-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 [(3S)-oxolan-3-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 146465738) is [(3S)-oxolan-3-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 [(3S)-oxolan-3-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 [(3S)-oxolan-3-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]4CCOC4)ncc3c(N)c2F)cnc2c1NCCO2.

What is the InChIKey of [(3S)-oxolan-3-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 BVDMNMFXOJZQQT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H22FN5O4/c1-11-15(8-27-21-20(11)25-3-5-31-21)14-6-12-7-17(26-9-16(12)19(24)18(14)23)28-22(29)32-13-2-4-30-10-13/h6-9,13,25H,2-5,10,24H2,1H3,(H,26,28,29)/t13-/m0/s1.

What are the key properties of [(3S)-oxolan-3-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?

[(3S)-oxolan-3-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 439.45 g/mol, XLogP of 3.47, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-oxolan-3-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 146465738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).