[4-[3-(dimethylamino)-2-fluoro-6-(methoxymethoxy)benzoyl]benzoyl] 3-[[4-(methoxymethoxy)benzoyl]amino]azepane-1-carboperoxoate

C34H38FN3O10 — CID 57238590

About [4-[3-(dimethylamino)-2-fluoro-6-(methoxymethoxy)benzoyl]benzoyl] 3-[[4-(methoxymethoxy)benzoyl]amino]azepane-1-carboperoxoate

[4-[3-(dimethylamino)-2-fluoro-6-(methoxymethoxy)benzoyl]benzoyl] 3-[[4-(methoxymethoxy)benzoyl]amino]azepane-1-carboperoxoate (PubChem CID 57238590) has the molecular formula C34H38FN3O10 and a molecular weight of 667.69 g/mol. Its IUPAC name is [4-[3-(dimethylamino)-2-fluoro-6-(methoxymethoxy)benzoyl]benzoyl] 3-[[4-(methoxymethoxy)benzoyl]amino]azepane-1-carboperoxoate.

Molecular Properties

• Compound Name: [4-[3-(dimethylamino)-2-fluoro-6-(methoxymethoxy)benzoyl]benzoyl] 3-[[4-(methoxymethoxy)benzoyl]amino]azepane-1-carboperoxoate
• PubChem CID: 57238590
• Molecular Formula: C34H38FN3O10
• Molecular Weight: 667.69 g/mol
• Exact Mass: 667.25
• IUPAC Name: [4-[3-(dimethylamino)-2-fluoro-6-(methoxymethoxy)benzoyl]benzoyl] 3-[[4-(methoxymethoxy)benzoyl]amino]azepane-1-carboperoxoate
• SMILES: COCOc1ccc(C(=O)NC2CCCCN(C(=O)OOC(=O)c3ccc(C(=O)c4c(OCOC)ccc(N(C)C)c4F)cc3)C2)cc1
• InChI: InChI=1S/C34H38FN3O10/c1-37(2)27-16-17-28(46-21-44-4)29(30(27)35)31(39)22-8-10-24(11-9-22)33(41)47-48-34(42)38-18-6-5-7-25(19-38)36-32(40)23-12-14-26(15-13-23)45-20-43-3/h8-17,25H,5-7,18-21H2,1-4H3,(H,36,40)
• InChIKey: ARYSVNXENQSMIR-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 142.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.69
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-(dimethylamino)-2-fluoro-6-(methoxymethoxy)benzoyl]benzoyl] 3-[[4-(methoxymethoxy)benzoyl]amino]azepane-1-carboperoxoate?

The IUPAC name of [4-[3-(dimethylamino)-2-fluoro-6-(methoxymethoxy)benzoyl]benzoyl] 3-[[4-(methoxymethoxy)benzoyl]amino]azepane-1-carboperoxoate (CID 57238590) is [4-[3-(dimethylamino)-2-fluoro-6-(methoxymethoxy)benzoyl]benzoyl] 3-[[4-(methoxymethoxy)benzoyl]amino]azepane-1-carboperoxoate.

What is the SMILES notation for [4-[3-(dimethylamino)-2-fluoro-6-(methoxymethoxy)benzoyl]benzoyl] 3-[[4-(methoxymethoxy)benzoyl]amino]azepane-1-carboperoxoate?

The canonical SMILES for [4-[3-(dimethylamino)-2-fluoro-6-(methoxymethoxy)benzoyl]benzoyl] 3-[[4-(methoxymethoxy)benzoyl]amino]azepane-1-carboperoxoate is COCOc1ccc(C(=O)NC2CCCCN(C(=O)OOC(=O)c3ccc(C(=O)c4c(OCOC)ccc(N(C)C)c4F)cc3)C2)cc1.

What is the InChIKey of [4-[3-(dimethylamino)-2-fluoro-6-(methoxymethoxy)benzoyl]benzoyl] 3-[[4-(methoxymethoxy)benzoyl]amino]azepane-1-carboperoxoate?

The InChIKey is ARYSVNXENQSMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN3O10/c1-37(2)27-16-17-28(46-21-44-4)29(30(27)35)31(39)22-8-10-24(11-9-22)33(41)47-48-34(42)38-18-6-5-7-25(19-38)36-32(40)23-12-14-26(15-13-23)45-20-43-3/h8-17,25H,5-7,18-21H2,1-4H3,(H,36,40).

What are the key properties of [4-[3-(dimethylamino)-2-fluoro-6-(methoxymethoxy)benzoyl]benzoyl] 3-[[4-(methoxymethoxy)benzoyl]amino]azepane-1-carboperoxoate?

[4-[3-(dimethylamino)-2-fluoro-6-(methoxymethoxy)benzoyl]benzoyl] 3-[[4-(methoxymethoxy)benzoyl]amino]azepane-1-carboperoxoate has a molecular weight of 667.69 g/mol, XLogP of 4.58, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-(dimethylamino)-2-fluoro-6-(methoxymethoxy)benzoyl]benzoyl] 3-[[4-(methoxymethoxy)benzoyl]amino]azepane-1-carboperoxoate is sourced from PubChem (CID 57238590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).