[(3S)-1-methyl-5-oxopyrrolidin-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;[(3R)-1-methyl-5-oxopyrrolidin-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

C46H46F2N12O8 — CID 161327780

About [(3S)-1-methyl-5-oxopyrrolidin-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;[(3R)-1-methyl-5-oxopyrrolidin-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)-1-methyl-5-oxopyrrolidin-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;[(3R)-1-methyl-5-oxopyrrolidin-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 161327780) has the molecular formula C46H46F2N12O8 and a molecular weight of 932.95 g/mol. Its IUPAC name is [(3S)-1-methyl-5-oxopyrrolidin-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;[(3R)-1-methyl-5-oxopyrrolidin-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)-1-methyl-5-oxopyrrolidin-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;[(3R)-1-methyl-5-oxopyrrolidin-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: 161327780
• Molecular Formula: C46H46F2N12O8
• Molecular Weight: 932.95 g/mol
• Exact Mass: 932.35
• IUPAC Name: [(3S)-1-methyl-5-oxopyrrolidin-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;[(3R)-1-methyl-5-oxopyrrolidin-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]4CC(=O)N(C)C4)ncc3c(N)c2F)cnc2c1NCCO2.Cc1c(-c2cc3cc(NC(=O)O[C@H]4CC(=O)N(C)C4)ncc3c(N)c2F)cnc2c1NCCO2
• InChI: InChI=1S/2C23H23FN6O4/c2*1-11-15(8-28-22-21(11)26-3-4-33-22)14-5-12-6-17(27-9-16(12)20(25)19(14)24)29-23(32)34-13-7-18(31)30(2)10-13/h2*5-6,8-9,13,26H,3-4,7,10,25H2,1-2H3,(H,27,29,32)/t2*13-/m10/s1
• InChIKey: VKZSGMGXNTZCOT-JACLSRQLSA-N
• XLogP: 5.82
• TPSA: 263.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	932.95
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	6
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 [(3S)-1-methyl-5-oxopyrrolidin-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;[(3R)-1-methyl-5-oxopyrrolidin-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)-1-methyl-5-oxopyrrolidin-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;[(3R)-1-methyl-5-oxopyrrolidin-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 161327780) is [(3S)-1-methyl-5-oxopyrrolidin-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;[(3R)-1-methyl-5-oxopyrrolidin-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)-1-methyl-5-oxopyrrolidin-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;[(3R)-1-methyl-5-oxopyrrolidin-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)-1-methyl-5-oxopyrrolidin-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;[(3R)-1-methyl-5-oxopyrrolidin-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]4CC(=O)N(C)C4)ncc3c(N)c2F)cnc2c1NCCO2.Cc1c(-c2cc3cc(NC(=O)O[C@H]4CC(=O)N(C)C4)ncc3c(N)c2F)cnc2c1NCCO2.

What is the InChIKey of [(3S)-1-methyl-5-oxopyrrolidin-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;[(3R)-1-methyl-5-oxopyrrolidin-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 VKZSGMGXNTZCOT-JACLSRQLSA-N. The full InChI is InChI=1S/2C23H23FN6O4/c2*1-11-15(8-28-22-21(11)26-3-4-33-22)14-5-12-6-17(27-9-16(12)20(25)19(14)24)29-23(32)34-13-7-18(31)30(2)10-13/h2*5-6,8-9,13,26H,3-4,7,10,25H2,1-2H3,(H,27,29,32)/t2*13-/m10/s1.

What are the key properties of [(3S)-1-methyl-5-oxopyrrolidin-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;[(3R)-1-methyl-5-oxopyrrolidin-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)-1-methyl-5-oxopyrrolidin-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;[(3R)-1-methyl-5-oxopyrrolidin-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 932.95 g/mol, XLogP of 5.82, 6 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-methyl-5-oxopyrrolidin-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;[(3R)-1-methyl-5-oxopyrrolidin-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 161327780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).