tert-butyl 2-[5,5-bis(furan-2-yl)-2-oxo-1H-4,1-benzoxazepin-7-yl]-5-cyanopyrrole-1-carboxylate

C27H23N3O6 — CID 68866011

About tert-butyl 2-[5,5-bis(furan-2-yl)-2-oxo-1H-4,1-benzoxazepin-7-yl]-5-cyanopyrrole-1-carboxylate

tert-butyl 2-[5,5-bis(furan-2-yl)-2-oxo-1H-4,1-benzoxazepin-7-yl]-5-cyanopyrrole-1-carboxylate (PubChem CID 68866011) has the molecular formula C27H23N3O6 and a molecular weight of 485.50 g/mol. Its IUPAC name is tert-butyl 2-[5,5-bis(furan-2-yl)-2-oxo-1H-4,1-benzoxazepin-7-yl]-5-cyanopyrrole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[5,5-bis(furan-2-yl)-2-oxo-1H-4,1-benzoxazepin-7-yl]-5-cyanopyrrole-1-carboxylate
• PubChem CID: 68866011
• Molecular Formula: C27H23N3O6
• Molecular Weight: 485.50 g/mol
• Exact Mass: 485.16
• IUPAC Name: tert-butyl 2-[5,5-bis(furan-2-yl)-2-oxo-1H-4,1-benzoxazepin-7-yl]-5-cyanopyrrole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)n1c(C#N)ccc1-c1ccc2c(c1)C(c1ccco1)(c1ccco1)OCC(=O)N2
• InChI: InChI=1S/C27H23N3O6/c1-26(2,3)36-25(32)30-18(15-28)9-11-21(30)17-8-10-20-19(14-17)27(22-6-4-12-33-22,23-7-5-13-34-23)35-16-24(31)29-20/h4-14H,16H2,1-3H3,(H,29,31)
• InChIKey: FCQNYTYVWPILGE-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 119.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.50
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5,5-bis(furan-2-yl)-2-oxo-1H-4,1-benzoxazepin-7-yl]-5-cyanopyrrole-1-carboxylate?

The IUPAC name of tert-butyl 2-[5,5-bis(furan-2-yl)-2-oxo-1H-4,1-benzoxazepin-7-yl]-5-cyanopyrrole-1-carboxylate (CID 68866011) is tert-butyl 2-[5,5-bis(furan-2-yl)-2-oxo-1H-4,1-benzoxazepin-7-yl]-5-cyanopyrrole-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[5,5-bis(furan-2-yl)-2-oxo-1H-4,1-benzoxazepin-7-yl]-5-cyanopyrrole-1-carboxylate?

The canonical SMILES for tert-butyl 2-[5,5-bis(furan-2-yl)-2-oxo-1H-4,1-benzoxazepin-7-yl]-5-cyanopyrrole-1-carboxylate is CC(C)(C)OC(=O)n1c(C#N)ccc1-c1ccc2c(c1)C(c1ccco1)(c1ccco1)OCC(=O)N2.

What is the InChIKey of tert-butyl 2-[5,5-bis(furan-2-yl)-2-oxo-1H-4,1-benzoxazepin-7-yl]-5-cyanopyrrole-1-carboxylate?

The InChIKey is FCQNYTYVWPILGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O6/c1-26(2,3)36-25(32)30-18(15-28)9-11-21(30)17-8-10-20-19(14-17)27(22-6-4-12-33-22,23-7-5-13-34-23)35-16-24(31)29-20/h4-14H,16H2,1-3H3,(H,29,31).

What are the key properties of tert-butyl 2-[5,5-bis(furan-2-yl)-2-oxo-1H-4,1-benzoxazepin-7-yl]-5-cyanopyrrole-1-carboxylate?

tert-butyl 2-[5,5-bis(furan-2-yl)-2-oxo-1H-4,1-benzoxazepin-7-yl]-5-cyanopyrrole-1-carboxylate has a molecular weight of 485.50 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[5,5-bis(furan-2-yl)-2-oxo-1H-4,1-benzoxazepin-7-yl]-5-cyanopyrrole-1-carboxylate is sourced from PubChem (CID 68866011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).