methyl 2-(9-cyano-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-4-carbonyl)-3,3-difluoro-2-methylpropanoate

C15H15F2N3O4 — CID 135383228

About methyl 2-(9-cyano-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-4-carbonyl)-3,3-difluoro-2-methylpropanoate

methyl 2-(9-cyano-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-4-carbonyl)-3,3-difluoro-2-methylpropanoate (PubChem CID 135383228) has the molecular formula C15H15F2N3O4 and a molecular weight of 339.30 g/mol. Its IUPAC name is methyl 2-(9-cyano-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-4-carbonyl)-3,3-difluoro-2-methylpropanoate.

Molecular Properties

• Compound Name: methyl 2-(9-cyano-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-4-carbonyl)-3,3-difluoro-2-methylpropanoate
• PubChem CID: 135383228
• Molecular Formula: C15H15F2N3O4
• Molecular Weight: 339.30 g/mol
• Exact Mass: 339.10
• IUPAC Name: methyl 2-(9-cyano-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-4-carbonyl)-3,3-difluoro-2-methylpropanoate
• SMILES: COC(=O)C(C)(C(=O)N1CCOc2c(C#N)cncc2C1)C(F)F
• InChI: InChI=1S/C15H15F2N3O4/c1-15(12(16)17,14(22)23-2)13(21)20-3-4-24-11-9(5-18)6-19-7-10(11)8-20/h6-7,12H,3-4,8H2,1-2H3
• InChIKey: WCTGUSGAUFWUBD-UHFFFAOYSA-N
• XLogP: 1.12
• TPSA: 92.52 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	339.30
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-(9-cyano-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-4-carbonyl)-3,3-difluoro-2-methylpropanoate?

The IUPAC name of methyl 2-(9-cyano-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-4-carbonyl)-3,3-difluoro-2-methylpropanoate (CID 135383228) is methyl 2-(9-cyano-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-4-carbonyl)-3,3-difluoro-2-methylpropanoate.

What is the SMILES notation for methyl 2-(9-cyano-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-4-carbonyl)-3,3-difluoro-2-methylpropanoate?

The canonical SMILES for methyl 2-(9-cyano-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-4-carbonyl)-3,3-difluoro-2-methylpropanoate is COC(=O)C(C)(C(=O)N1CCOc2c(C#N)cncc2C1)C(F)F.

What is the InChIKey of methyl 2-(9-cyano-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-4-carbonyl)-3,3-difluoro-2-methylpropanoate?

The InChIKey is WCTGUSGAUFWUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N3O4/c1-15(12(16)17,14(22)23-2)13(21)20-3-4-24-11-9(5-18)6-19-7-10(11)8-20/h6-7,12H,3-4,8H2,1-2H3.

What are the key properties of methyl 2-(9-cyano-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-4-carbonyl)-3,3-difluoro-2-methylpropanoate?

methyl 2-(9-cyano-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-4-carbonyl)-3,3-difluoro-2-methylpropanoate has a molecular weight of 339.30 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(9-cyano-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-4-carbonyl)-3,3-difluoro-2-methylpropanoate is sourced from PubChem (CID 135383228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).