[2-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]-(4-propan-2-ylpiperazin-1-yl)methanone

C27H28ClN7O2 — CID 58204649

About [2-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]-(4-propan-2-ylpiperazin-1-yl)methanone

[2-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 58204649) has the molecular formula C27H28ClN7O2 and a molecular weight of 518.02 g/mol. Its IUPAC name is [2-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]-(4-propan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [2-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
• PubChem CID: 58204649
• Molecular Formula: C27H28ClN7O2
• Molecular Weight: 518.02 g/mol
• Exact Mass: 517.20
• IUPAC Name: [2-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
• SMILES: CC(C)N1CCN(C(=O)c2ccc3c(c2)-c2nc(-c4ncnn4-c4ccccc4Cl)cn2CCO3)CC1
• InChI: InChI=1S/C27H28ClN7O2/c1-18(2)32-9-11-33(12-10-32)27(36)19-7-8-24-20(15-19)25-31-22(16-34(25)13-14-37-24)26-29-17-30-35(26)23-6-4-3-5-21(23)28/h3-8,15-18H,9-14H2,1-2H3
• InChIKey: YGDFXLCZRNCTFD-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 81.31 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.02
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]-(4-propan-2-ylpiperazin-1-yl)methanone?

The IUPAC name of [2-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]-(4-propan-2-ylpiperazin-1-yl)methanone (CID 58204649) is [2-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]-(4-propan-2-ylpiperazin-1-yl)methanone.

What is the SMILES notation for [2-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]-(4-propan-2-ylpiperazin-1-yl)methanone?

The canonical SMILES for [2-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]-(4-propan-2-ylpiperazin-1-yl)methanone is CC(C)N1CCN(C(=O)c2ccc3c(c2)-c2nc(-c4ncnn4-c4ccccc4Cl)cn2CCO3)CC1.

What is the InChIKey of [2-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]-(4-propan-2-ylpiperazin-1-yl)methanone?

The InChIKey is YGDFXLCZRNCTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN7O2/c1-18(2)32-9-11-33(12-10-32)27(36)19-7-8-24-20(15-19)25-31-22(16-34(25)13-14-37-24)26-29-17-30-35(26)23-6-4-3-5-21(23)28/h3-8,15-18H,9-14H2,1-2H3.

What are the key properties of [2-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]-(4-propan-2-ylpiperazin-1-yl)methanone?

[2-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]-(4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 518.02 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]-(4-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 58204649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).