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

C36H31FN6O7 — CID 159937198

About 2-(1,2-benzoxazol-3-yl)acetamide;tert-butyl 3-[4-(1,2-benzoxazol-3-yl)-2,5-dioxopyrrol-3-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-[4-(1,2-benzoxazol-3-yl)-2,5-dioxopyrrol-3-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate (PubChem CID 159937198) has the molecular formula C36H31FN6O7 and a molecular weight of 678.68 g/mol. Its IUPAC name is 2-(1,2-benzoxazol-3-yl)acetamide;tert-butyl 3-[4-(1,2-benzoxazol-3-yl)-2,5-dioxopyrrol-3-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-[4-(1,2-benzoxazol-3-yl)-2,5-dioxopyrrol-3-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate
• PubChem CID: 159937198
• Molecular Formula: C36H31FN6O7
• Molecular Weight: 678.68 g/mol
• Exact Mass: 678.22
• IUPAC Name: 2-(1,2-benzoxazol-3-yl)acetamide;tert-butyl 3-[4-(1,2-benzoxazol-3-yl)-2,5-dioxopyrrol-3-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)NC3=O)c3cc(F)cc(c32)C1.NC(=O)Cc1noc2ccccc12
• InChI: InChI=1S/C27H23FN4O5.C9H8N2O2/c1-27(2,3)36-26(35)32-9-8-31-13-18(17-11-15(28)10-14(12-32)23(17)31)20-21(25(34)29-24(20)33)22-16-6-4-5-7-19(16)37-30-22;10-9(12)5-7-6-3-1-2-4-8(6)13-11-7/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,29,33,34);1-4H,5H2,(H2,10,12)
• InChIKey: OAKDTCHWUMZSGY-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 175.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.68
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-benzoxazol-3-yl)acetamide;tert-butyl 3-[4-(1,2-benzoxazol-3-yl)-2,5-dioxopyrrol-3-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-[4-(1,2-benzoxazol-3-yl)-2,5-dioxopyrrol-3-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate (CID 159937198) is 2-(1,2-benzoxazol-3-yl)acetamide;tert-butyl 3-[4-(1,2-benzoxazol-3-yl)-2,5-dioxopyrrol-3-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-[4-(1,2-benzoxazol-3-yl)-2,5-dioxopyrrol-3-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-[4-(1,2-benzoxazol-3-yl)-2,5-dioxopyrrol-3-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)NC3=O)c3cc(F)cc(c32)C1.NC(=O)Cc1noc2ccccc12.

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

The InChIKey is OAKDTCHWUMZSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O5.C9H8N2O2/c1-27(2,3)36-26(35)32-9-8-31-13-18(17-11-15(28)10-14(12-32)23(17)31)20-21(25(34)29-24(20)33)22-16-6-4-5-7-19(16)37-30-22;10-9(12)5-7-6-3-1-2-4-8(6)13-11-7/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,29,33,34);1-4H,5H2,(H2,10,12).

What are the key properties of 2-(1,2-benzoxazol-3-yl)acetamide;tert-butyl 3-[4-(1,2-benzoxazol-3-yl)-2,5-dioxopyrrol-3-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-[4-(1,2-benzoxazol-3-yl)-2,5-dioxopyrrol-3-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 678.68 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 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-[4-(1,2-benzoxazol-3-yl)-2,5-dioxopyrrol-3-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 159937198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).