buta-1,3-diene;4-[2-methyl-2-[3-(triazol-2-ylmethyl)cyclobutyl]propanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile

C24H30N6O2 — CID 142475873

About buta-1,3-diene;4-[2-methyl-2-[3-(triazol-2-ylmethyl)cyclobutyl]propanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile

buta-1,3-diene;4-[2-methyl-2-[3-(triazol-2-ylmethyl)cyclobutyl]propanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile (PubChem CID 142475873) has the molecular formula C24H30N6O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is buta-1,3-diene;4-[2-methyl-2-[3-(triazol-2-ylmethyl)cyclobutyl]propanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile.

Molecular Properties

• Compound Name: buta-1,3-diene;4-[2-methyl-2-[3-(triazol-2-ylmethyl)cyclobutyl]propanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
• PubChem CID: 142475873
• Molecular Formula: C24H30N6O2
• Molecular Weight: 434.54 g/mol
• Exact Mass: 434.24
• IUPAC Name: buta-1,3-diene;4-[2-methyl-2-[3-(triazol-2-ylmethyl)cyclobutyl]propanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
• SMILES: C=CC=C.CC(C)(C(=O)N1CCOc2c(C#N)cncc2C1)C1CC(Cn2nccn2)C1
• InChI: InChI=1S/C20H24N6O2.C4H6/c1-20(2,17-7-14(8-17)12-26-23-3-4-24-26)19(27)25-5-6-28-18-15(9-21)10-22-11-16(18)13-25;1-3-4-2/h3-4,10-11,14,17H,5-8,12-13H2,1-2H3;3-4H,1-2H2
• InChIKey: UVRJWVZHKNZAFP-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 96.93 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.54
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;4-[2-methyl-2-[3-(triazol-2-ylmethyl)cyclobutyl]propanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?

The IUPAC name of buta-1,3-diene;4-[2-methyl-2-[3-(triazol-2-ylmethyl)cyclobutyl]propanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile (CID 142475873) is buta-1,3-diene;4-[2-methyl-2-[3-(triazol-2-ylmethyl)cyclobutyl]propanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile.

What is the SMILES notation for buta-1,3-diene;4-[2-methyl-2-[3-(triazol-2-ylmethyl)cyclobutyl]propanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?

The canonical SMILES for buta-1,3-diene;4-[2-methyl-2-[3-(triazol-2-ylmethyl)cyclobutyl]propanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile is C=CC=C.CC(C)(C(=O)N1CCOc2c(C#N)cncc2C1)C1CC(Cn2nccn2)C1.

What is the InChIKey of buta-1,3-diene;4-[2-methyl-2-[3-(triazol-2-ylmethyl)cyclobutyl]propanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?

The InChIKey is UVRJWVZHKNZAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2.C4H6/c1-20(2,17-7-14(8-17)12-26-23-3-4-24-26)19(27)25-5-6-28-18-15(9-21)10-22-11-16(18)13-25;1-3-4-2/h3-4,10-11,14,17H,5-8,12-13H2,1-2H3;3-4H,1-2H2.

What are the key properties of buta-1,3-diene;4-[2-methyl-2-[3-(triazol-2-ylmethyl)cyclobutyl]propanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?

buta-1,3-diene;4-[2-methyl-2-[3-(triazol-2-ylmethyl)cyclobutyl]propanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile has a molecular weight of 434.54 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for buta-1,3-diene;4-[2-methyl-2-[3-(triazol-2-ylmethyl)cyclobutyl]propanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile is sourced from PubChem (CID 142475873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).