[(3S,4S)-4-fluorooxolan-3-yl]methyl 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

C23H23F2N5O4 — CID 163953116

About [(3S,4S)-4-fluorooxolan-3-yl]methyl 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,4S)-4-fluorooxolan-3-yl]methyl 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 163953116) has the molecular formula C23H23F2N5O4 and a molecular weight of 471.46 g/mol. Its IUPAC name is [(3S,4S)-4-fluorooxolan-3-yl]methyl 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,4S)-4-fluorooxolan-3-yl]methyl 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: 163953116
• Molecular Formula: C23H23F2N5O4
• Molecular Weight: 471.46 g/mol
• Exact Mass: 471.17
• IUPAC Name: [(3S,4S)-4-fluorooxolan-3-yl]methyl 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)OC[C@@H]4COC[C@H]4F)ncc3c(N)c2F)cnc2c1NCCO2
• InChI: InChI=1S/C23H23F2N5O4/c1-11-15(6-29-22-21(11)27-2-3-33-22)14-4-12-5-18(28-7-16(12)20(26)19(14)25)30-23(31)34-9-13-8-32-10-17(13)24/h4-7,13,17,27H,2-3,8-10,26H2,1H3,(H,28,30,31)/t13-,17+/m0/s1
• InChIKey: SBAXEGQLZWEYKC-SUMWQHHRSA-N
• XLogP: 3.66
• TPSA: 120.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.46
LogP ≤ 5	3.66
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,4S)-4-fluorooxolan-3-yl]methyl 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,4S)-4-fluorooxolan-3-yl]methyl 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 163953116) is [(3S,4S)-4-fluorooxolan-3-yl]methyl 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,4S)-4-fluorooxolan-3-yl]methyl 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,4S)-4-fluorooxolan-3-yl]methyl 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)OC[C@@H]4COC[C@H]4F)ncc3c(N)c2F)cnc2c1NCCO2.

What is the InChIKey of [(3S,4S)-4-fluorooxolan-3-yl]methyl 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 SBAXEGQLZWEYKC-SUMWQHHRSA-N. The full InChI is InChI=1S/C23H23F2N5O4/c1-11-15(6-29-22-21(11)27-2-3-33-22)14-4-12-5-18(28-7-16(12)20(26)19(14)25)30-23(31)34-9-13-8-32-10-17(13)24/h4-7,13,17,27H,2-3,8-10,26H2,1H3,(H,28,30,31)/t13-,17+/m0/s1.

What are the key properties of [(3S,4S)-4-fluorooxolan-3-yl]methyl 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,4S)-4-fluorooxolan-3-yl]methyl 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 471.46 g/mol, XLogP of 3.66, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S)-4-fluorooxolan-3-yl]methyl 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 163953116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).