5-[6-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)-4-(1,1-difluoro-2-methylprop-2-enyl)-2-pyridinyl]-4-(1,1-difluoroethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one

C24H25F4N5O3 — CID 178041844

About 5-[6-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)-4-(1,1-difluoro-2-methylprop-2-enyl)-2-pyridinyl]-4-(1,1-difluoroethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one

5-[6-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)-4-(1,1-difluoro-2-methylprop-2-enyl)-2-pyridinyl]-4-(1,1-difluoroethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one (PubChem CID 178041844) has the molecular formula C24H25F4N5O3 and a molecular weight of 507.49 g/mol. Its IUPAC name is 5-[6-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)-4-(1,1-difluoro-2-methylprop-2-enyl)-2-pyridinyl]-4-(1,1-difluoroethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one.

Molecular Properties

• Compound Name: 5-[6-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)-4-(1,1-difluoro-2-methylprop-2-enyl)-2-pyridinyl]-4-(1,1-difluoroethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
• PubChem CID: 178041844
• Molecular Formula: C24H25F4N5O3
• Molecular Weight: 507.49 g/mol
• Exact Mass: 507.19
• IUPAC Name: 5-[6-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)-4-(1,1-difluoro-2-methylprop-2-enyl)-2-pyridinyl]-4-(1,1-difluoroethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
• SMILES: C=C(C)C(F)(F)c1cc(-c2ccnc3c2C(C(C)(F)F)OC(=O)N3)nc(N2CC3NCCOC3C2)c1
• InChI: InChI=1S/C24H25F4N5O3/c1-12(2)24(27,28)13-8-15(31-18(9-13)33-10-16-17(11-33)35-7-6-29-16)14-4-5-30-21-19(14)20(23(3,25)26)36-22(34)32-21/h4-5,8-9,16-17,20,29H,1,6-7,10-11H2,2-3H3,(H,30,32,34)
• InChIKey: ZPLNUGFQPZIHSN-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.49
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[6-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)-4-(1,1-difluoro-2-methylprop-2-enyl)-2-pyridinyl]-4-(1,1-difluoroethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?

The IUPAC name of 5-[6-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)-4-(1,1-difluoro-2-methylprop-2-enyl)-2-pyridinyl]-4-(1,1-difluoroethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one (CID 178041844) is 5-[6-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)-4-(1,1-difluoro-2-methylprop-2-enyl)-2-pyridinyl]-4-(1,1-difluoroethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one.

What is the SMILES notation for 5-[6-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)-4-(1,1-difluoro-2-methylprop-2-enyl)-2-pyridinyl]-4-(1,1-difluoroethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?

The canonical SMILES for 5-[6-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)-4-(1,1-difluoro-2-methylprop-2-enyl)-2-pyridinyl]-4-(1,1-difluoroethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one is C=C(C)C(F)(F)c1cc(-c2ccnc3c2C(C(C)(F)F)OC(=O)N3)nc(N2CC3NCCOC3C2)c1.

What is the InChIKey of 5-[6-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)-4-(1,1-difluoro-2-methylprop-2-enyl)-2-pyridinyl]-4-(1,1-difluoroethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?

The InChIKey is ZPLNUGFQPZIHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F4N5O3/c1-12(2)24(27,28)13-8-15(31-18(9-13)33-10-16-17(11-33)35-7-6-29-16)14-4-5-30-21-19(14)20(23(3,25)26)36-22(34)32-21/h4-5,8-9,16-17,20,29H,1,6-7,10-11H2,2-3H3,(H,30,32,34).

What are the key properties of 5-[6-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)-4-(1,1-difluoro-2-methylprop-2-enyl)-2-pyridinyl]-4-(1,1-difluoroethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?

5-[6-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)-4-(1,1-difluoro-2-methylprop-2-enyl)-2-pyridinyl]-4-(1,1-difluoroethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one has a molecular weight of 507.49 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)-4-(1,1-difluoro-2-methylprop-2-enyl)-2-pyridinyl]-4-(1,1-difluoroethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one is sourced from PubChem (CID 178041844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).