1-[3-(2-methylphenoxy)propanoyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one

C27H29N3O3 — CID 110230062

About 1-[3-(2-methylphenoxy)propanoyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one

1-[3-(2-methylphenoxy)propanoyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 110230062) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 1-[3-(2-methylphenoxy)propanoyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

• Compound Name: 1-[3-(2-methylphenoxy)propanoyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
• PubChem CID: 110230062
• Molecular Formula: C27H29N3O3
• Molecular Weight: 443.55 g/mol
• Exact Mass: 443.22
• IUPAC Name: 1-[3-(2-methylphenoxy)propanoyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
• SMILES: Cc1ccccc1OCCC(=O)N1CCNC(=O)C(Cc2ccccc2-c2ccncc2)C1
• InChI: InChI=1S/C27H29N3O3/c1-20-6-2-5-9-25(20)33-17-12-26(31)30-16-15-29-27(32)23(19-30)18-22-7-3-4-8-24(22)21-10-13-28-14-11-21/h2-11,13-14,23H,12,15-19H2,1H3,(H,29,32)
• InChIKey: XCOKYJQJRATAEA-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.55
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylphenoxy)propanoyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?

The IUPAC name of 1-[3-(2-methylphenoxy)propanoyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one (CID 110230062) is 1-[3-(2-methylphenoxy)propanoyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one.

What is the SMILES notation for 1-[3-(2-methylphenoxy)propanoyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?

The canonical SMILES for 1-[3-(2-methylphenoxy)propanoyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one is Cc1ccccc1OCCC(=O)N1CCNC(=O)C(Cc2ccccc2-c2ccncc2)C1.

What is the InChIKey of 1-[3-(2-methylphenoxy)propanoyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?

The InChIKey is XCOKYJQJRATAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-20-6-2-5-9-25(20)33-17-12-26(31)30-16-15-29-27(32)23(19-30)18-22-7-3-4-8-24(22)21-10-13-28-14-11-21/h2-11,13-14,23H,12,15-19H2,1H3,(H,29,32).

What are the key properties of 1-[3-(2-methylphenoxy)propanoyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?

1-[3-(2-methylphenoxy)propanoyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 443.55 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2-methylphenoxy)propanoyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 110230062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).