tert-butyl 3-[(Z)-3-(1,2-benzoxazol-3-yl)-4-(methylamino)-1,4-dioxobut-2-en-2-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate

C28H27FN4O5 — CID 142456370

About tert-butyl 3-[(Z)-3-(1,2-benzoxazol-3-yl)-4-(methylamino)-1,4-dioxobut-2-en-2-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate

tert-butyl 3-[(Z)-3-(1,2-benzoxazol-3-yl)-4-(methylamino)-1,4-dioxobut-2-en-2-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate (PubChem CID 142456370) has the molecular formula C28H27FN4O5 and a molecular weight of 518.55 g/mol. Its IUPAC name is tert-butyl 3-[(Z)-3-(1,2-benzoxazol-3-yl)-4-(methylamino)-1,4-dioxobut-2-en-2-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[(Z)-3-(1,2-benzoxazol-3-yl)-4-(methylamino)-1,4-dioxobut-2-en-2-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate
• PubChem CID: 142456370
• Molecular Formula: C28H27FN4O5
• Molecular Weight: 518.55 g/mol
• Exact Mass: 518.20
• IUPAC Name: tert-butyl 3-[(Z)-3-(1,2-benzoxazol-3-yl)-4-(methylamino)-1,4-dioxobut-2-en-2-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate
• SMILES: CNC(=O)/C(=C(\C=O)c1cn2c3c(cc(F)cc13)CN(C(=O)OC(C)(C)C)CC2)c1noc2ccccc12
• InChI: InChI=1S/C28H27FN4O5/c1-28(2,3)37-27(36)33-10-9-32-14-20(19-12-17(29)11-16(13-33)25(19)32)21(15-34)23(26(35)30-4)24-18-7-5-6-8-22(18)38-31-24/h5-8,11-12,14-15H,9-10,13H2,1-4H3,(H,30,35)/b23-21+
• InChIKey: MZDKOVCPQKHEHY-XTQSDGFTSA-N
• XLogP: 4.53
• TPSA: 106.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.55
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(Z)-3-(1,2-benzoxazol-3-yl)-4-(methylamino)-1,4-dioxobut-2-en-2-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate?

The IUPAC name of tert-butyl 3-[(Z)-3-(1,2-benzoxazol-3-yl)-4-(methylamino)-1,4-dioxobut-2-en-2-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate (CID 142456370) is tert-butyl 3-[(Z)-3-(1,2-benzoxazol-3-yl)-4-(methylamino)-1,4-dioxobut-2-en-2-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 tert-butyl 3-[(Z)-3-(1,2-benzoxazol-3-yl)-4-(methylamino)-1,4-dioxobut-2-en-2-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate?

The canonical SMILES for tert-butyl 3-[(Z)-3-(1,2-benzoxazol-3-yl)-4-(methylamino)-1,4-dioxobut-2-en-2-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate is CNC(=O)/C(=C(\C=O)c1cn2c3c(cc(F)cc13)CN(C(=O)OC(C)(C)C)CC2)c1noc2ccccc12.

What is the InChIKey of tert-butyl 3-[(Z)-3-(1,2-benzoxazol-3-yl)-4-(methylamino)-1,4-dioxobut-2-en-2-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate?

The InChIKey is MZDKOVCPQKHEHY-XTQSDGFTSA-N. The full InChI is InChI=1S/C28H27FN4O5/c1-28(2,3)37-27(36)33-10-9-32-14-20(19-12-17(29)11-16(13-33)25(19)32)21(15-34)23(26(35)30-4)24-18-7-5-6-8-22(18)38-31-24/h5-8,11-12,14-15H,9-10,13H2,1-4H3,(H,30,35)/b23-21+.

What are the key properties of tert-butyl 3-[(Z)-3-(1,2-benzoxazol-3-yl)-4-(methylamino)-1,4-dioxobut-2-en-2-yl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate?

tert-butyl 3-[(Z)-3-(1,2-benzoxazol-3-yl)-4-(methylamino)-1,4-dioxobut-2-en-2-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 518.55 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(Z)-3-(1,2-benzoxazol-3-yl)-4-(methylamino)-1,4-dioxobut-2-en-2-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 142456370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).