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

C16H17F2N3O4 — CID 135383190

IUPACmethyl 2-(9-cyano-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-4-carbonyl)-3,3-difluoro-2-methylbutanoate
SMILESCOC(=O)C(C)(C(=O)N1CCOc2c(C#N)cncc2C1)C(C)(F)F
InChIInChI=1S/C16H17F2N3O4/c1-15(14(23)24-3,16(2,17)18)13(22)21-4-5-25-12-10(6-19)7-20-8-11(12)9-21/h7-8H,4-5,9H2,1-3H3
InChIKeyOIFXNADOBLASBT-UHFFFAOYSA-N
MW353.33 g/mol
LogP1.51
Rot. Bonds3

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

methyl 2-(9-cyano-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-4-carbonyl)-3,3-difluoro-2-methylbutanoate (PubChem CID 135383190) has the molecular formula C16H17F2N3O4 and a molecular weight of 353.33 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-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(9-cyano-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-4-carbonyl)-3,3-difluoro-2-methylbutanoate
PubChem CID135383190
Molecular FormulaC16H17F2N3O4
Molecular Weight353.33 g/mol
Exact Mass353.12
IUPAC Namemethyl 2-(9-cyano-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-4-carbonyl)-3,3-difluoro-2-methylbutanoate
SMILESCOC(=O)C(C)(C(=O)N1CCOc2c(C#N)cncc2C1)C(C)(F)F
InChIInChI=1S/C16H17F2N3O4/c1-15(14(23)24-3,16(2,17)18)13(22)21-4-5-25-12-10(6-19)7-20-8-11(12)9-21/h7-8H,4-5,9H2,1-3H3
InChIKeyOIFXNADOBLASBT-UHFFFAOYSA-N
XLogP1.51
TPSA92.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-methylbutanoate?
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-methylbutanoate (CID 135383190) is methyl 2-(9-cyano-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-4-carbonyl)-3,3-difluoro-2-methylbutanoate.
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-methylbutanoate?
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-methylbutanoate is COC(=O)C(C)(C(=O)N1CCOc2c(C#N)cncc2C1)C(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-methylbutanoate?
The InChIKey is OIFXNADOBLASBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O4/c1-15(14(23)24-3,16(2,17)18)13(22)21-4-5-25-12-10(6-19)7-20-8-11(12)9-21/h7-8H,4-5,9H2,1-3H3.
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-methylbutanoate?
methyl 2-(9-cyano-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-4-carbonyl)-3,3-difluoro-2-methylbutanoate has a molecular weight of 353.33 g/mol, XLogP of 1.51, 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-methylbutanoate is sourced from PubChem (CID 135383190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).