7-[(2-fluorophenyl)methoxymethyl]-N-(2-methoxy-5-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

C26H27FN2O4 — CID 50837765

About 7-[(2-fluorophenyl)methoxymethyl]-N-(2-methoxy-5-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

7-[(2-fluorophenyl)methoxymethyl]-N-(2-methoxy-5-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (PubChem CID 50837765) has the molecular formula C26H27FN2O4 and a molecular weight of 450.51 g/mol. Its IUPAC name is 7-[(2-fluorophenyl)methoxymethyl]-N-(2-methoxy-5-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.

Molecular Properties

• Compound Name: 7-[(2-fluorophenyl)methoxymethyl]-N-(2-methoxy-5-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
• PubChem CID: 50837765
• Molecular Formula: C26H27FN2O4
• Molecular Weight: 450.51 g/mol
• Exact Mass: 450.20
• IUPAC Name: 7-[(2-fluorophenyl)methoxymethyl]-N-(2-methoxy-5-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
• SMILES: COc1ccc(C)cc1NC(=O)N1CCOc2ccc(COCc3ccccc3F)cc2C1
• InChI: InChI=1S/C26H27FN2O4/c1-18-7-9-25(31-2)23(13-18)28-26(30)29-11-12-33-24-10-8-19(14-21(24)15-29)16-32-17-20-5-3-4-6-22(20)27/h3-10,13-14H,11-12,15-17H2,1-2H3,(H,28,30)
• InChIKey: VHCPSKABYPCQRM-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.51
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-[(2-fluorophenyl)methoxymethyl]-N-(2-methoxy-5-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?

The IUPAC name of 7-[(2-fluorophenyl)methoxymethyl]-N-(2-methoxy-5-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (CID 50837765) is 7-[(2-fluorophenyl)methoxymethyl]-N-(2-methoxy-5-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.

What is the SMILES notation for 7-[(2-fluorophenyl)methoxymethyl]-N-(2-methoxy-5-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?

The canonical SMILES for 7-[(2-fluorophenyl)methoxymethyl]-N-(2-methoxy-5-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is COc1ccc(C)cc1NC(=O)N1CCOc2ccc(COCc3ccccc3F)cc2C1.

What is the InChIKey of 7-[(2-fluorophenyl)methoxymethyl]-N-(2-methoxy-5-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?

The InChIKey is VHCPSKABYPCQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O4/c1-18-7-9-25(31-2)23(13-18)28-26(30)29-11-12-33-24-10-8-19(14-21(24)15-29)16-32-17-20-5-3-4-6-22(20)27/h3-10,13-14H,11-12,15-17H2,1-2H3,(H,28,30).

What are the key properties of 7-[(2-fluorophenyl)methoxymethyl]-N-(2-methoxy-5-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?

7-[(2-fluorophenyl)methoxymethyl]-N-(2-methoxy-5-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide has a molecular weight of 450.51 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2-fluorophenyl)methoxymethyl]-N-(2-methoxy-5-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is sourced from PubChem (CID 50837765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).