4-benzo[b][1,4]benzoxazepin-6-yl-N-(3,4-dimethylphenyl)piperazine-1-carboxamide

C26H26N4O2 — CID 46335361

IUPAC4-benzo[b][1,4]benzoxazepin-6-yl-N-(3,4-dimethylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(C3=Nc4ccccc4Oc4ccccc43)CC2)cc1C
InChIInChI=1S/C26H26N4O2/c1-18-11-12-20(17-19(18)2)27-26(31)30-15-13-29(14-16-30)25-21-7-3-5-9-23(21)32-24-10-6-4-8-22(24)28-25/h3-12,17H,13-16H2,1-2H3,(H,27,31)
InChIKeyAIQJYLLZZBREON-UHFFFAOYSA-N
MW426.52 g/mol
LogP5.34
Rot. Bonds1

About 4-benzo[b][1,4]benzoxazepin-6-yl-N-(3,4-dimethylphenyl)piperazine-1-carboxamide

4-benzo[b][1,4]benzoxazepin-6-yl-N-(3,4-dimethylphenyl)piperazine-1-carboxamide (PubChem CID 46335361) has the molecular formula C26H26N4O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 4-benzo[b][1,4]benzoxazepin-6-yl-N-(3,4-dimethylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-benzo[b][1,4]benzoxazepin-6-yl-N-(3,4-dimethylphenyl)piperazine-1-carboxamide
PubChem CID46335361
Molecular FormulaC26H26N4O2
Molecular Weight426.52 g/mol
Exact Mass426.21
IUPAC Name4-benzo[b][1,4]benzoxazepin-6-yl-N-(3,4-dimethylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(C3=Nc4ccccc4Oc4ccccc43)CC2)cc1C
InChIInChI=1S/C26H26N4O2/c1-18-11-12-20(17-19(18)2)27-26(31)30-15-13-29(14-16-30)25-21-7-3-5-9-23(21)32-24-10-6-4-8-22(24)28-25/h3-12,17H,13-16H2,1-2H3,(H,27,31)
InChIKeyAIQJYLLZZBREON-UHFFFAOYSA-N
XLogP5.34
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-benzo[b][1,4]benzoxazepin-6-yl-N-(3,4-dimethylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-benzo[b][1,4]benzoxazepin-6-yl-N-(3,4-dimethylphenyl)piperazine-1-carboxamide (CID 46335361) is 4-benzo[b][1,4]benzoxazepin-6-yl-N-(3,4-dimethylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-benzo[b][1,4]benzoxazepin-6-yl-N-(3,4-dimethylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-benzo[b][1,4]benzoxazepin-6-yl-N-(3,4-dimethylphenyl)piperazine-1-carboxamide is Cc1ccc(NC(=O)N2CCN(C3=Nc4ccccc4Oc4ccccc43)CC2)cc1C.
What is the InChIKey of 4-benzo[b][1,4]benzoxazepin-6-yl-N-(3,4-dimethylphenyl)piperazine-1-carboxamide?
The InChIKey is AIQJYLLZZBREON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2/c1-18-11-12-20(17-19(18)2)27-26(31)30-15-13-29(14-16-30)25-21-7-3-5-9-23(21)32-24-10-6-4-8-22(24)28-25/h3-12,17H,13-16H2,1-2H3,(H,27,31).
What are the key properties of 4-benzo[b][1,4]benzoxazepin-6-yl-N-(3,4-dimethylphenyl)piperazine-1-carboxamide?
4-benzo[b][1,4]benzoxazepin-6-yl-N-(3,4-dimethylphenyl)piperazine-1-carboxamide has a molecular weight of 426.52 g/mol, XLogP of 5.34, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzo[b][1,4]benzoxazepin-6-yl-N-(3,4-dimethylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 46335361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).