4-[2-[5-(4,5-dimethyl-2-pyridinyl)-7-phenyl-2,3-dihydroazepin-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one

C32H34N4O3 — CID 123968008

About 4-[2-[5-(4,5-dimethyl-2-pyridinyl)-7-phenyl-2,3-dihydroazepin-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one

4-[2-[5-(4,5-dimethyl-2-pyridinyl)-7-phenyl-2,3-dihydroazepin-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one (PubChem CID 123968008) has the molecular formula C32H34N4O3 and a molecular weight of 522.65 g/mol. Its IUPAC name is 4-[2-[5-(4,5-dimethyl-2-pyridinyl)-7-phenyl-2,3-dihydroazepin-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one.

Molecular Properties

• Compound Name: 4-[2-[5-(4,5-dimethyl-2-pyridinyl)-7-phenyl-2,3-dihydroazepin-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one
• PubChem CID: 123968008
• Molecular Formula: C32H34N4O3
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.26
• IUPAC Name: 4-[2-[5-(4,5-dimethyl-2-pyridinyl)-7-phenyl-2,3-dihydroazepin-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one
• SMILES: COc1cccc(N2CCN(C(=O)CN3CCC=C(c4cc(C)c(C)cn4)C=C3c3ccccc3)CC2=O)c1
• InChI: InChI=1S/C32H34N4O3/c1-23-17-29(33-20-24(23)2)26-11-8-14-34(30(18-26)25-9-5-4-6-10-25)21-31(37)35-15-16-36(32(38)22-35)27-12-7-13-28(19-27)39-3/h4-7,9-13,17-20H,8,14-16,21-22H2,1-3H3
• InChIKey: QODAHBOUEGEUGZ-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 65.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(4,5-dimethyl-2-pyridinyl)-7-phenyl-2,3-dihydroazepin-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one?

The IUPAC name of 4-[2-[5-(4,5-dimethyl-2-pyridinyl)-7-phenyl-2,3-dihydroazepin-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one (CID 123968008) is 4-[2-[5-(4,5-dimethyl-2-pyridinyl)-7-phenyl-2,3-dihydroazepin-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one.

What is the SMILES notation for 4-[2-[5-(4,5-dimethyl-2-pyridinyl)-7-phenyl-2,3-dihydroazepin-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one?

The canonical SMILES for 4-[2-[5-(4,5-dimethyl-2-pyridinyl)-7-phenyl-2,3-dihydroazepin-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one is COc1cccc(N2CCN(C(=O)CN3CCC=C(c4cc(C)c(C)cn4)C=C3c3ccccc3)CC2=O)c1.

What is the InChIKey of 4-[2-[5-(4,5-dimethyl-2-pyridinyl)-7-phenyl-2,3-dihydroazepin-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one?

The InChIKey is QODAHBOUEGEUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O3/c1-23-17-29(33-20-24(23)2)26-11-8-14-34(30(18-26)25-9-5-4-6-10-25)21-31(37)35-15-16-36(32(38)22-35)27-12-7-13-28(19-27)39-3/h4-7,9-13,17-20H,8,14-16,21-22H2,1-3H3.

What are the key properties of 4-[2-[5-(4,5-dimethyl-2-pyridinyl)-7-phenyl-2,3-dihydroazepin-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one?

4-[2-[5-(4,5-dimethyl-2-pyridinyl)-7-phenyl-2,3-dihydroazepin-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one has a molecular weight of 522.65 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[5-(4,5-dimethyl-2-pyridinyl)-7-phenyl-2,3-dihydroazepin-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one is sourced from PubChem (CID 123968008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).