6-[4-[3-[(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-6-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile

C28H27N5O2 — CID 165392608

About 6-[4-[3-[(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-6-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[3-[(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-6-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 165392608) has the molecular formula C28H27N5O2 and a molecular weight of 465.56 g/mol. Its IUPAC name is 6-[4-[3-[(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-6-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[3-[(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-6-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 165392608
• Molecular Formula: C28H27N5O2
• Molecular Weight: 465.56 g/mol
• Exact Mass: 465.22
• IUPAC Name: 6-[4-[3-[(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-6-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: N#Cc1ccc(N2CCN(C(=O)c3cccc(Cc4cccc5c4CCCNC5=O)c3)CC2)nc1
• InChI: InChI=1S/C28H27N5O2/c29-18-21-9-10-26(31-19-21)32-12-14-33(15-13-32)28(35)23-6-1-4-20(17-23)16-22-5-2-7-25-24(22)8-3-11-30-27(25)34/h1-2,4-7,9-10,17,19H,3,8,11-16H2,(H,30,34)
• InChIKey: FWXOOLKOPSWPIK-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 89.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.56
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-6-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[4-[3-[(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-6-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 165392608) is 6-[4-[3-[(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-6-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[4-[3-[(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-6-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[4-[3-[(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-6-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)c3cccc(Cc4cccc5c4CCCNC5=O)c3)CC2)nc1.

What is the InChIKey of 6-[4-[3-[(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-6-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The InChIKey is FWXOOLKOPSWPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2/c29-18-21-9-10-26(31-19-21)32-12-14-33(15-13-32)28(35)23-6-1-4-20(17-23)16-22-5-2-7-25-24(22)8-3-11-30-27(25)34/h1-2,4-7,9-10,17,19H,3,8,11-16H2,(H,30,34).

What are the key properties of 6-[4-[3-[(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-6-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?

6-[4-[3-[(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-6-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 465.56 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-[(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-6-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 165392608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).