2-N-tert-butyl-6-N-(2-fluorophenyl)-7-methyl-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C27H29FN4O4 — CID 3220129

About 2-N-tert-butyl-6-N-(2-fluorophenyl)-7-methyl-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

2-N-tert-butyl-6-N-(2-fluorophenyl)-7-methyl-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 3220129) has the molecular formula C27H29FN4O4 and a molecular weight of 492.55 g/mol. Its IUPAC name is 2-N-tert-butyl-6-N-(2-fluorophenyl)-7-methyl-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: 2-N-tert-butyl-6-N-(2-fluorophenyl)-7-methyl-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 3220129
• Molecular Formula: C27H29FN4O4
• Molecular Weight: 492.55 g/mol
• Exact Mass: 492.22
• IUPAC Name: 2-N-tert-butyl-6-N-(2-fluorophenyl)-7-methyl-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CC(C)(C)NC(=O)C1N(Cc2cccnc2)C(=O)C2C(C(=O)Nc3ccccc3F)C3(C)C=CC21O3
• InChI: InChI=1S/C27H29FN4O4/c1-25(2,3)31-23(34)21-27-12-11-26(4,36-27)19(22(33)30-18-10-6-5-9-17(18)28)20(27)24(35)32(21)15-16-8-7-13-29-14-16/h5-14,19-21H,15H2,1-4H3,(H,30,33)(H,31,34)
• InChIKey: CHVLMVOAOQLBBG-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.55
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-tert-butyl-6-N-(2-fluorophenyl)-7-methyl-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of 2-N-tert-butyl-6-N-(2-fluorophenyl)-7-methyl-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 3220129) is 2-N-tert-butyl-6-N-(2-fluorophenyl)-7-methyl-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for 2-N-tert-butyl-6-N-(2-fluorophenyl)-7-methyl-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for 2-N-tert-butyl-6-N-(2-fluorophenyl)-7-methyl-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CC(C)(C)NC(=O)C1N(Cc2cccnc2)C(=O)C2C(C(=O)Nc3ccccc3F)C3(C)C=CC21O3.

What is the InChIKey of 2-N-tert-butyl-6-N-(2-fluorophenyl)-7-methyl-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is CHVLMVOAOQLBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O4/c1-25(2,3)31-23(34)21-27-12-11-26(4,36-27)19(22(33)30-18-10-6-5-9-17(18)28)20(27)24(35)32(21)15-16-8-7-13-29-14-16/h5-14,19-21H,15H2,1-4H3,(H,30,33)(H,31,34).

What are the key properties of 2-N-tert-butyl-6-N-(2-fluorophenyl)-7-methyl-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

2-N-tert-butyl-6-N-(2-fluorophenyl)-7-methyl-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 492.55 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-tert-butyl-6-N-(2-fluorophenyl)-7-methyl-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 3220129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).