N,N-diethyl-2-[[(6R)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-(3-prop-2-enoxybenzoyl)-1,4-diazepan-6-yl]oxy]acetamide

C29H37N3O6 — CID 26138923

About N,N-diethyl-2-[[(6R)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-(3-prop-2-enoxybenzoyl)-1,4-diazepan-6-yl]oxy]acetamide

N,N-diethyl-2-[[(6R)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-(3-prop-2-enoxybenzoyl)-1,4-diazepan-6-yl]oxy]acetamide (PubChem CID 26138923) has the molecular formula C29H37N3O6 and a molecular weight of 523.63 g/mol. Its IUPAC name is N,N-diethyl-2-[[(6R)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-(3-prop-2-enoxybenzoyl)-1,4-diazepan-6-yl]oxy]acetamide.

Molecular Properties

• Compound Name: N,N-diethyl-2-[[(6R)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-(3-prop-2-enoxybenzoyl)-1,4-diazepan-6-yl]oxy]acetamide
• PubChem CID: 26138923
• Molecular Formula: C29H37N3O6
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.27
• IUPAC Name: N,N-diethyl-2-[[(6R)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-(3-prop-2-enoxybenzoyl)-1,4-diazepan-6-yl]oxy]acetamide
• SMILES: C=CCOc1cccc(C(=O)N2CC(=O)N(Cc3ccc(OC)cc3)C[C@H](OCC(=O)N(CC)CC)C2)c1
• InChI: InChI=1S/C29H37N3O6/c1-5-15-37-25-10-8-9-23(16-25)29(35)32-19-26(38-21-28(34)30(6-2)7-3)18-31(27(33)20-32)17-22-11-13-24(36-4)14-12-22/h5,8-14,16,26H,1,6-7,15,17-21H2,2-4H3/t26-/m0/s1
• InChIKey: OPUQIXOZRFCVJQ-SANMLTNESA-N
• XLogP: 3.00
• TPSA: 88.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[(6R)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-(3-prop-2-enoxybenzoyl)-1,4-diazepan-6-yl]oxy]acetamide?

The IUPAC name of N,N-diethyl-2-[[(6R)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-(3-prop-2-enoxybenzoyl)-1,4-diazepan-6-yl]oxy]acetamide (CID 26138923) is N,N-diethyl-2-[[(6R)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-(3-prop-2-enoxybenzoyl)-1,4-diazepan-6-yl]oxy]acetamide.

What is the SMILES notation for N,N-diethyl-2-[[(6R)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-(3-prop-2-enoxybenzoyl)-1,4-diazepan-6-yl]oxy]acetamide?

The canonical SMILES for N,N-diethyl-2-[[(6R)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-(3-prop-2-enoxybenzoyl)-1,4-diazepan-6-yl]oxy]acetamide is C=CCOc1cccc(C(=O)N2CC(=O)N(Cc3ccc(OC)cc3)C[C@H](OCC(=O)N(CC)CC)C2)c1.

What is the InChIKey of N,N-diethyl-2-[[(6R)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-(3-prop-2-enoxybenzoyl)-1,4-diazepan-6-yl]oxy]acetamide?

The InChIKey is OPUQIXOZRFCVJQ-SANMLTNESA-N. The full InChI is InChI=1S/C29H37N3O6/c1-5-15-37-25-10-8-9-23(16-25)29(35)32-19-26(38-21-28(34)30(6-2)7-3)18-31(27(33)20-32)17-22-11-13-24(36-4)14-12-22/h5,8-14,16,26H,1,6-7,15,17-21H2,2-4H3/t26-/m0/s1.

What are the key properties of N,N-diethyl-2-[[(6R)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-(3-prop-2-enoxybenzoyl)-1,4-diazepan-6-yl]oxy]acetamide?

N,N-diethyl-2-[[(6R)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-(3-prop-2-enoxybenzoyl)-1,4-diazepan-6-yl]oxy]acetamide has a molecular weight of 523.63 g/mol, XLogP of 3.00, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-2-[[(6R)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-(3-prop-2-enoxybenzoyl)-1,4-diazepan-6-yl]oxy]acetamide is sourced from PubChem (CID 26138923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).