2-azaspiro[4.4]nonane-2-carbonyl 8-(hydroxycarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate

C20H25N3O6 — CID 142799688

About 2-azaspiro[4.4]nonane-2-carbonyl 8-(hydroxycarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate

2-azaspiro[4.4]nonane-2-carbonyl 8-(hydroxycarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate (PubChem CID 142799688) has the molecular formula C20H25N3O6 and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-azaspiro[4.4]nonane-2-carbonyl 8-(hydroxycarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate.

Molecular Properties

• Compound Name: 2-azaspiro[4.4]nonane-2-carbonyl 8-(hydroxycarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
• PubChem CID: 142799688
• Molecular Formula: C20H25N3O6
• Molecular Weight: 403.44 g/mol
• Exact Mass: 403.17
• IUPAC Name: 2-azaspiro[4.4]nonane-2-carbonyl 8-(hydroxycarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
• SMILES: O=C(NO)c1ccc2c(c1)OCCN(C(=O)OC(=O)N1CCC3(CCCC3)C1)C2
• InChI: InChI=1S/C20H25N3O6/c24-17(21-27)14-3-4-15-12-22(9-10-28-16(15)11-14)18(25)29-19(26)23-8-7-20(13-23)5-1-2-6-20/h3-4,11,27H,1-2,5-10,12-13H2,(H,21,24)
• InChIKey: KSICUITTYXSFCJ-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.44
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-azaspiro[4.4]nonane-2-carbonyl 8-(hydroxycarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?

The IUPAC name of 2-azaspiro[4.4]nonane-2-carbonyl 8-(hydroxycarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate (CID 142799688) is 2-azaspiro[4.4]nonane-2-carbonyl 8-(hydroxycarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate.

What is the SMILES notation for 2-azaspiro[4.4]nonane-2-carbonyl 8-(hydroxycarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?

The canonical SMILES for 2-azaspiro[4.4]nonane-2-carbonyl 8-(hydroxycarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate is O=C(NO)c1ccc2c(c1)OCCN(C(=O)OC(=O)N1CCC3(CCCC3)C1)C2.

What is the InChIKey of 2-azaspiro[4.4]nonane-2-carbonyl 8-(hydroxycarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?

The InChIKey is KSICUITTYXSFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O6/c24-17(21-27)14-3-4-15-12-22(9-10-28-16(15)11-14)18(25)29-19(26)23-8-7-20(13-23)5-1-2-6-20/h3-4,11,27H,1-2,5-10,12-13H2,(H,21,24).

What are the key properties of 2-azaspiro[4.4]nonane-2-carbonyl 8-(hydroxycarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?

2-azaspiro[4.4]nonane-2-carbonyl 8-(hydroxycarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate has a molecular weight of 403.44 g/mol, XLogP of 2.52, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-azaspiro[4.4]nonane-2-carbonyl 8-(hydroxycarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate is sourced from PubChem (CID 142799688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).