2-(1,2-benzoxazol-3-yl)acetamide;tert-butyl 3-[2-(1,2-benzoxazol-3-yl)-3,5-dioxocyclopenten-1-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate

C37H32FN5O7 — CID 160654684

About 2-(1,2-benzoxazol-3-yl)acetamide;tert-butyl 3-[2-(1,2-benzoxazol-3-yl)-3,5-dioxocyclopenten-1-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate

2-(1,2-benzoxazol-3-yl)acetamide;tert-butyl 3-[2-(1,2-benzoxazol-3-yl)-3,5-dioxocyclopenten-1-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate (PubChem CID 160654684) has the molecular formula C37H32FN5O7 and a molecular weight of 677.69 g/mol. Its IUPAC name is 2-(1,2-benzoxazol-3-yl)acetamide;tert-butyl 3-[2-(1,2-benzoxazol-3-yl)-3,5-dioxocyclopenten-1-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate.

Molecular Properties

• Compound Name: 2-(1,2-benzoxazol-3-yl)acetamide;tert-butyl 3-[2-(1,2-benzoxazol-3-yl)-3,5-dioxocyclopenten-1-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate
• PubChem CID: 160654684
• Molecular Formula: C37H32FN5O7
• Molecular Weight: 677.69 g/mol
• Exact Mass: 677.23
• IUPAC Name: 2-(1,2-benzoxazol-3-yl)acetamide;tert-butyl 3-[2-(1,2-benzoxazol-3-yl)-3,5-dioxocyclopenten-1-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCn2cc(C3=C(c4noc5ccccc45)C(=O)CC3=O)c3cc(F)cc(c32)C1.NC(=O)Cc1noc2ccccc12
• InChI: InChI=1S/C28H24FN3O5.C9H8N2O2/c1-28(2,3)36-27(35)32-9-8-31-14-19(18-11-16(29)10-15(13-32)26(18)31)23-20(33)12-21(34)24(23)25-17-6-4-5-7-22(17)37-30-25;10-9(12)5-7-6-3-1-2-4-8(6)13-11-7/h4-7,10-11,14H,8-9,12-13H2,1-3H3;1-4H,5H2,(H2,10,12)
• InChIKey: RKWUCDTYFLBHRU-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 163.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.69
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-benzoxazol-3-yl)acetamide;tert-butyl 3-[2-(1,2-benzoxazol-3-yl)-3,5-dioxocyclopenten-1-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate?

The IUPAC name of 2-(1,2-benzoxazol-3-yl)acetamide;tert-butyl 3-[2-(1,2-benzoxazol-3-yl)-3,5-dioxocyclopenten-1-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate (CID 160654684) is 2-(1,2-benzoxazol-3-yl)acetamide;tert-butyl 3-[2-(1,2-benzoxazol-3-yl)-3,5-dioxocyclopenten-1-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate.

What is the SMILES notation for 2-(1,2-benzoxazol-3-yl)acetamide;tert-butyl 3-[2-(1,2-benzoxazol-3-yl)-3,5-dioxocyclopenten-1-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate?

The canonical SMILES for 2-(1,2-benzoxazol-3-yl)acetamide;tert-butyl 3-[2-(1,2-benzoxazol-3-yl)-3,5-dioxocyclopenten-1-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate is CC(C)(C)OC(=O)N1CCn2cc(C3=C(c4noc5ccccc45)C(=O)CC3=O)c3cc(F)cc(c32)C1.NC(=O)Cc1noc2ccccc12.

What is the InChIKey of 2-(1,2-benzoxazol-3-yl)acetamide;tert-butyl 3-[2-(1,2-benzoxazol-3-yl)-3,5-dioxocyclopenten-1-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate?

The InChIKey is RKWUCDTYFLBHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O5.C9H8N2O2/c1-28(2,3)36-27(35)32-9-8-31-14-19(18-11-16(29)10-15(13-32)26(18)31)23-20(33)12-21(34)24(23)25-17-6-4-5-7-22(17)37-30-25;10-9(12)5-7-6-3-1-2-4-8(6)13-11-7/h4-7,10-11,14H,8-9,12-13H2,1-3H3;1-4H,5H2,(H2,10,12).

What are the key properties of 2-(1,2-benzoxazol-3-yl)acetamide;tert-butyl 3-[2-(1,2-benzoxazol-3-yl)-3,5-dioxocyclopenten-1-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate?

2-(1,2-benzoxazol-3-yl)acetamide;tert-butyl 3-[2-(1,2-benzoxazol-3-yl)-3,5-dioxocyclopenten-1-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate has a molecular weight of 677.69 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,2-benzoxazol-3-yl)acetamide;tert-butyl 3-[2-(1,2-benzoxazol-3-yl)-3,5-dioxocyclopenten-1-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate is sourced from PubChem (CID 160654684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).