1-[4-[3-(1-methylpiperidin-4-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]phenyl]propan-2-one

C26H32N4O — CID 58063987

About 1-[4-[3-(1-methylpiperidin-4-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]phenyl]propan-2-one

1-[4-[3-(1-methylpiperidin-4-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]phenyl]propan-2-one (PubChem CID 58063987) has the molecular formula C26H32N4O and a molecular weight of 416.57 g/mol. Its IUPAC name is 1-[4-[3-(1-methylpiperidin-4-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]phenyl]propan-2-one.

Molecular Properties

• Compound Name: 1-[4-[3-(1-methylpiperidin-4-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]phenyl]propan-2-one
• PubChem CID: 58063987
• Molecular Formula: C26H32N4O
• Molecular Weight: 416.57 g/mol
• Exact Mass: 416.26
• IUPAC Name: 1-[4-[3-(1-methylpiperidin-4-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]phenyl]propan-2-one
• SMILES: CC(=O)Cc1ccc(-c2ccc3c(c2)nc2n3CCN(C3CCN(C)CC3)CC2)cc1
• InChI: InChI=1S/C26H32N4O/c1-19(31)17-20-3-5-21(6-4-20)22-7-8-25-24(18-22)27-26-11-14-29(15-16-30(25)26)23-9-12-28(2)13-10-23/h3-8,18,23H,9-17H2,1-2H3
• InChIKey: WAUSNOWKQXNVEV-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 41.37 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.57
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(1-methylpiperidin-4-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]phenyl]propan-2-one?

The IUPAC name of 1-[4-[3-(1-methylpiperidin-4-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]phenyl]propan-2-one (CID 58063987) is 1-[4-[3-(1-methylpiperidin-4-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]phenyl]propan-2-one.

What is the SMILES notation for 1-[4-[3-(1-methylpiperidin-4-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]phenyl]propan-2-one?

The canonical SMILES for 1-[4-[3-(1-methylpiperidin-4-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]phenyl]propan-2-one is CC(=O)Cc1ccc(-c2ccc3c(c2)nc2n3CCN(C3CCN(C)CC3)CC2)cc1.

What is the InChIKey of 1-[4-[3-(1-methylpiperidin-4-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]phenyl]propan-2-one?

The InChIKey is WAUSNOWKQXNVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O/c1-19(31)17-20-3-5-21(6-4-20)22-7-8-25-24(18-22)27-26-11-14-29(15-16-30(25)26)23-9-12-28(2)13-10-23/h3-8,18,23H,9-17H2,1-2H3.

What are the key properties of 1-[4-[3-(1-methylpiperidin-4-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]phenyl]propan-2-one?

1-[4-[3-(1-methylpiperidin-4-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]phenyl]propan-2-one has a molecular weight of 416.57 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-(1-methylpiperidin-4-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]phenyl]propan-2-one is sourced from PubChem (CID 58063987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).