6-[(4-phenylphenyl)methyl]-4-prop-2-enyl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one

C27H27N3O2 — CID 110229860

About 6-[(4-phenylphenyl)methyl]-4-prop-2-enyl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one

6-[(4-phenylphenyl)methyl]-4-prop-2-enyl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one (PubChem CID 110229860) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is 6-[(4-phenylphenyl)methyl]-4-prop-2-enyl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one.

Molecular Properties

• Compound Name: 6-[(4-phenylphenyl)methyl]-4-prop-2-enyl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one
• PubChem CID: 110229860
• Molecular Formula: C27H27N3O2
• Molecular Weight: 425.53 g/mol
• Exact Mass: 425.21
• IUPAC Name: 6-[(4-phenylphenyl)methyl]-4-prop-2-enyl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one
• SMILES: C=CCN1CCN(C(=O)c2ccncc2)CC(Cc2ccc(-c3ccccc3)cc2)C1=O
• InChI: InChI=1S/C27H27N3O2/c1-2-16-29-17-18-30(26(31)24-12-14-28-15-13-24)20-25(27(29)32)19-21-8-10-23(11-9-21)22-6-4-3-5-7-22/h2-15,25H,1,16-20H2
• InChIKey: MDWDKDLVXSPRKW-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 53.51 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.53
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(4-phenylphenyl)methyl]-4-prop-2-enyl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one?

The IUPAC name of 6-[(4-phenylphenyl)methyl]-4-prop-2-enyl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one (CID 110229860) is 6-[(4-phenylphenyl)methyl]-4-prop-2-enyl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one.

What is the SMILES notation for 6-[(4-phenylphenyl)methyl]-4-prop-2-enyl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one?

The canonical SMILES for 6-[(4-phenylphenyl)methyl]-4-prop-2-enyl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one is C=CCN1CCN(C(=O)c2ccncc2)CC(Cc2ccc(-c3ccccc3)cc2)C1=O.

What is the InChIKey of 6-[(4-phenylphenyl)methyl]-4-prop-2-enyl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one?

The InChIKey is MDWDKDLVXSPRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2/c1-2-16-29-17-18-30(26(31)24-12-14-28-15-13-24)20-25(27(29)32)19-21-8-10-23(11-9-21)22-6-4-3-5-7-22/h2-15,25H,1,16-20H2.

What are the key properties of 6-[(4-phenylphenyl)methyl]-4-prop-2-enyl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one?

6-[(4-phenylphenyl)methyl]-4-prop-2-enyl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one has a molecular weight of 425.53 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4-phenylphenyl)methyl]-4-prop-2-enyl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one is sourced from PubChem (CID 110229860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).