4-[(2,4-dimethoxyphenyl)methyl]-2,9-dimethyl-N-(4-nitrophenyl)-3-oxo-5H-1,4-benzoxazepine-5-carboxamide

C27H27N3O7 — CID 71054851

About 4-[(2,4-dimethoxyphenyl)methyl]-2,9-dimethyl-N-(4-nitrophenyl)-3-oxo-5H-1,4-benzoxazepine-5-carboxamide

4-[(2,4-dimethoxyphenyl)methyl]-2,9-dimethyl-N-(4-nitrophenyl)-3-oxo-5H-1,4-benzoxazepine-5-carboxamide (PubChem CID 71054851) has the molecular formula C27H27N3O7 and a molecular weight of 505.53 g/mol. Its IUPAC name is 4-[(2,4-dimethoxyphenyl)methyl]-2,9-dimethyl-N-(4-nitrophenyl)-3-oxo-5H-1,4-benzoxazepine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[(2,4-dimethoxyphenyl)methyl]-2,9-dimethyl-N-(4-nitrophenyl)-3-oxo-5H-1,4-benzoxazepine-5-carboxamide
• PubChem CID: 71054851
• Molecular Formula: C27H27N3O7
• Molecular Weight: 505.53 g/mol
• Exact Mass: 505.18
• IUPAC Name: 4-[(2,4-dimethoxyphenyl)methyl]-2,9-dimethyl-N-(4-nitrophenyl)-3-oxo-5H-1,4-benzoxazepine-5-carboxamide
• SMILES: COc1ccc(CN2C(=O)C(C)Oc3c(C)cccc3C2C(=O)Nc2ccc([N+](=O)[O-])cc2)c(OC)c1
• InChI: InChI=1S/C27H27N3O7/c1-16-6-5-7-22-24(26(31)28-19-9-11-20(12-10-19)30(33)34)29(27(32)17(2)37-25(16)22)15-18-8-13-21(35-3)14-23(18)36-4/h5-14,17,24H,15H2,1-4H3,(H,28,31)
• InChIKey: ZMWCIGMEAMSNJD-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 120.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.53
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethoxyphenyl)methyl]-2,9-dimethyl-N-(4-nitrophenyl)-3-oxo-5H-1,4-benzoxazepine-5-carboxamide?

The IUPAC name of 4-[(2,4-dimethoxyphenyl)methyl]-2,9-dimethyl-N-(4-nitrophenyl)-3-oxo-5H-1,4-benzoxazepine-5-carboxamide (CID 71054851) is 4-[(2,4-dimethoxyphenyl)methyl]-2,9-dimethyl-N-(4-nitrophenyl)-3-oxo-5H-1,4-benzoxazepine-5-carboxamide.

What is the SMILES notation for 4-[(2,4-dimethoxyphenyl)methyl]-2,9-dimethyl-N-(4-nitrophenyl)-3-oxo-5H-1,4-benzoxazepine-5-carboxamide?

The canonical SMILES for 4-[(2,4-dimethoxyphenyl)methyl]-2,9-dimethyl-N-(4-nitrophenyl)-3-oxo-5H-1,4-benzoxazepine-5-carboxamide is COc1ccc(CN2C(=O)C(C)Oc3c(C)cccc3C2C(=O)Nc2ccc([N+](=O)[O-])cc2)c(OC)c1.

What is the InChIKey of 4-[(2,4-dimethoxyphenyl)methyl]-2,9-dimethyl-N-(4-nitrophenyl)-3-oxo-5H-1,4-benzoxazepine-5-carboxamide?

The InChIKey is ZMWCIGMEAMSNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O7/c1-16-6-5-7-22-24(26(31)28-19-9-11-20(12-10-19)30(33)34)29(27(32)17(2)37-25(16)22)15-18-8-13-21(35-3)14-23(18)36-4/h5-14,17,24H,15H2,1-4H3,(H,28,31).

What are the key properties of 4-[(2,4-dimethoxyphenyl)methyl]-2,9-dimethyl-N-(4-nitrophenyl)-3-oxo-5H-1,4-benzoxazepine-5-carboxamide?

4-[(2,4-dimethoxyphenyl)methyl]-2,9-dimethyl-N-(4-nitrophenyl)-3-oxo-5H-1,4-benzoxazepine-5-carboxamide has a molecular weight of 505.53 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,4-dimethoxyphenyl)methyl]-2,9-dimethyl-N-(4-nitrophenyl)-3-oxo-5H-1,4-benzoxazepine-5-carboxamide is sourced from PubChem (CID 71054851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).