tert-butyl 8-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate

C26H28N4O5 — CID 59403482

About tert-butyl 8-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate

tert-butyl 8-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate (PubChem CID 59403482) has the molecular formula C26H28N4O5 and a molecular weight of 476.53 g/mol. Its IUPAC name is tert-butyl 8-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 8-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
• PubChem CID: 59403482
• Molecular Formula: C26H28N4O5
• Molecular Weight: 476.53 g/mol
• Exact Mass: 476.21
• IUPAC Name: tert-butyl 8-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
• SMILES: [C-]#[N+]c1cc(-c2nc(-c3ccc4c(c3)OCCN(C(=O)OC(C)(C)C)C4)no2)ccc1OC(C)C
• InChI: InChI=1S/C26H28N4O5/c1-16(2)33-21-10-9-18(13-20(21)27-6)24-28-23(29-35-24)17-7-8-19-15-30(11-12-32-22(19)14-17)25(31)34-26(3,4)5/h7-10,13-14,16H,11-12,15H2,1-5H3
• InChIKey: NEGJQIIAAMADRT-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 91.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.53
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?

The IUPAC name of tert-butyl 8-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate (CID 59403482) is tert-butyl 8-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate.

What is the SMILES notation for tert-butyl 8-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?

The canonical SMILES for tert-butyl 8-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate is [C-]#[N+]c1cc(-c2nc(-c3ccc4c(c3)OCCN(C(=O)OC(C)(C)C)C4)no2)ccc1OC(C)C.

What is the InChIKey of tert-butyl 8-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?

The InChIKey is NEGJQIIAAMADRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5/c1-16(2)33-21-10-9-18(13-20(21)27-6)24-28-23(29-35-24)17-7-8-19-15-30(11-12-32-22(19)14-17)25(31)34-26(3,4)5/h7-10,13-14,16H,11-12,15H2,1-5H3.

What are the key properties of tert-butyl 8-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?

tert-butyl 8-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate has a molecular weight of 476.53 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate is sourced from PubChem (CID 59403482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).