(6S)-4-ethyl-1-(pyridine-4-carbonyl)-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one

C25H26N4O2 — CID 92591520

About (6S)-4-ethyl-1-(pyridine-4-carbonyl)-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one

(6S)-4-ethyl-1-(pyridine-4-carbonyl)-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 92591520) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is (6S)-4-ethyl-1-(pyridine-4-carbonyl)-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

• Compound Name: (6S)-4-ethyl-1-(pyridine-4-carbonyl)-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
• PubChem CID: 92591520
• Molecular Formula: C25H26N4O2
• Molecular Weight: 414.51 g/mol
• Exact Mass: 414.21
• IUPAC Name: (6S)-4-ethyl-1-(pyridine-4-carbonyl)-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
• SMILES: CCN1CCN(C(=O)c2ccncc2)C[C@H](Cc2cccc(-c3cccnc3)c2)C1=O
• InChI: InChI=1S/C25H26N4O2/c1-2-28-13-14-29(24(30)20-8-11-26-12-9-20)18-23(25(28)31)16-19-5-3-6-21(15-19)22-7-4-10-27-17-22/h3-12,15,17,23H,2,13-14,16,18H2,1H3/t23-/m0/s1
• InChIKey: HARKLDMUCDZMFD-QHCPKHFHSA-N
• XLogP: 3.31
• TPSA: 66.40 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.51
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (6S)-4-ethyl-1-(pyridine-4-carbonyl)-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?

The IUPAC name of (6S)-4-ethyl-1-(pyridine-4-carbonyl)-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one (CID 92591520) is (6S)-4-ethyl-1-(pyridine-4-carbonyl)-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one.

What is the SMILES notation for (6S)-4-ethyl-1-(pyridine-4-carbonyl)-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?

The canonical SMILES for (6S)-4-ethyl-1-(pyridine-4-carbonyl)-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one is CCN1CCN(C(=O)c2ccncc2)C[C@H](Cc2cccc(-c3cccnc3)c2)C1=O.

What is the InChIKey of (6S)-4-ethyl-1-(pyridine-4-carbonyl)-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?

The InChIKey is HARKLDMUCDZMFD-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-2-28-13-14-29(24(30)20-8-11-26-12-9-20)18-23(25(28)31)16-19-5-3-6-21(15-19)22-7-4-10-27-17-22/h3-12,15,17,23H,2,13-14,16,18H2,1H3/t23-/m0/s1.

What are the key properties of (6S)-4-ethyl-1-(pyridine-4-carbonyl)-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?

(6S)-4-ethyl-1-(pyridine-4-carbonyl)-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 414.51 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-4-ethyl-1-(pyridine-4-carbonyl)-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 92591520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).