(4R)-5-[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C23H30N4O2+2 — CID 8541768

About (4R)-5-[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

(4R)-5-[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 8541768) has the molecular formula C23H30N4O2+2 and a molecular weight of 394.52 g/mol. Its IUPAC name is (4R)-5-[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

• Compound Name: (4R)-5-[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
• PubChem CID: 8541768
• Molecular Formula: C23H30N4O2+2
• Molecular Weight: 394.52 g/mol
• Exact Mass: 394.24
• IUPAC Name: (4R)-5-[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
• SMILES: C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)C[NH+]1CC[NH+](Cc2ccccc2)CC1
• InChI: InChI=1S/C23H28N4O2/c1-18-15-22(28)24-20-9-5-6-10-21(20)27(18)23(29)17-26-13-11-25(12-14-26)16-19-7-3-2-4-8-19/h2-10,18H,11-17H2,1H3,(H,24,28)/p+2/t18-/m1/s1
• InChIKey: NJOPWHRKIKWXTR-GOSISDBHSA-P
• XLogP: -0.27
• TPSA: 58.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.52
LogP ≤ 5	-0.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?

The IUPAC name of (4R)-5-[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 8541768) is (4R)-5-[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

What is the SMILES notation for (4R)-5-[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?

The canonical SMILES for (4R)-5-[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)C[NH+]1CC[NH+](Cc2ccccc2)CC1.

What is the InChIKey of (4R)-5-[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?

The InChIKey is NJOPWHRKIKWXTR-GOSISDBHSA-P. The full InChI is InChI=1S/C23H28N4O2/c1-18-15-22(28)24-20-9-5-6-10-21(20)27(18)23(29)17-26-13-11-25(12-14-26)16-19-7-3-2-4-8-19/h2-10,18H,11-17H2,1H3,(H,24,28)/p+2/t18-/m1/s1.

What are the key properties of (4R)-5-[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?

(4R)-5-[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 394.52 g/mol, XLogP of -0.27, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 8541768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).