(6S)-1-cyclohexyl-4-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

C22H30N6O3 — CID 26134001

About (6S)-1-cyclohexyl-4-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

(6S)-1-cyclohexyl-4-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one (PubChem CID 26134001) has the molecular formula C22H30N6O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is (6S)-1-cyclohexyl-4-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one.

Molecular Properties

• Compound Name: (6S)-1-cyclohexyl-4-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• PubChem CID: 26134001
• Molecular Formula: C22H30N6O3
• Molecular Weight: 426.52 g/mol
• Exact Mass: 426.24
• IUPAC Name: (6S)-1-cyclohexyl-4-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• SMILES: Cc1nc(CC(=O)N2CC(=O)N(C3CCCCC3)C[C@@H](OCc3cccnc3)C2)n[nH]1
• InChI: InChI=1S/C22H30N6O3/c1-16-24-20(26-25-16)10-21(29)27-12-19(31-15-17-6-5-9-23-11-17)13-28(22(30)14-27)18-7-3-2-4-8-18/h5-6,9,11,18-19H,2-4,7-8,10,12-15H2,1H3,(H,24,25,26)/t19-/m0/s1
• InChIKey: AZCAPCQMYKXYQA-IBGZPJMESA-N
• XLogP: 1.64
• TPSA: 104.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.52
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6S)-1-cyclohexyl-4-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?

The IUPAC name of (6S)-1-cyclohexyl-4-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one (CID 26134001) is (6S)-1-cyclohexyl-4-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one.

What is the SMILES notation for (6S)-1-cyclohexyl-4-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?

The canonical SMILES for (6S)-1-cyclohexyl-4-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one is Cc1nc(CC(=O)N2CC(=O)N(C3CCCCC3)C[C@@H](OCc3cccnc3)C2)n[nH]1.

What is the InChIKey of (6S)-1-cyclohexyl-4-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?

The InChIKey is AZCAPCQMYKXYQA-IBGZPJMESA-N. The full InChI is InChI=1S/C22H30N6O3/c1-16-24-20(26-25-16)10-21(29)27-12-19(31-15-17-6-5-9-23-11-17)13-28(22(30)14-27)18-7-3-2-4-8-18/h5-6,9,11,18-19H,2-4,7-8,10,12-15H2,1H3,(H,24,25,26)/t19-/m0/s1.

What are the key properties of (6S)-1-cyclohexyl-4-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?

(6S)-1-cyclohexyl-4-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one has a molecular weight of 426.52 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-1-cyclohexyl-4-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one is sourced from PubChem (CID 26134001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).