4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-N-phenylpiperazine-1-carboxamide

C26H26N4O2 — CID 42689627

IUPAC4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-N-phenylpiperazine-1-carboxamide
SMILESCc1ccc2c(c1)Oc1ccc(C)cc1C(N1CCN(C(=O)Nc3ccccc3)CC1)=N2
InChIInChI=1S/C26H26N4O2/c1-18-9-11-23-21(16-18)25(28-22-10-8-19(2)17-24(22)32-23)29-12-14-30(15-13-29)26(31)27-20-6-4-3-5-7-20/h3-11,16-17H,12-15H2,1-2H3,(H,27,31)
InChIKeyLFBPOOSXEJTYFL-UHFFFAOYSA-N
MW426.52 g/mol
LogP5.34
Rot. Bonds1

About 4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-N-phenylpiperazine-1-carboxamide

4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-N-phenylpiperazine-1-carboxamide (PubChem CID 42689627) has the molecular formula C26H26N4O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-N-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-N-phenylpiperazine-1-carboxamide
PubChem CID42689627
Molecular FormulaC26H26N4O2
Molecular Weight426.52 g/mol
Exact Mass426.21
IUPAC Name4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-N-phenylpiperazine-1-carboxamide
SMILESCc1ccc2c(c1)Oc1ccc(C)cc1C(N1CCN(C(=O)Nc3ccccc3)CC1)=N2
InChIInChI=1S/C26H26N4O2/c1-18-9-11-23-21(16-18)25(28-22-10-8-19(2)17-24(22)32-23)29-12-14-30(15-13-29)26(31)27-20-6-4-3-5-7-20/h3-11,16-17H,12-15H2,1-2H3,(H,27,31)
InChIKeyLFBPOOSXEJTYFL-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-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-N-phenylpiperazine-1-carboxamide?
The IUPAC name of 4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-N-phenylpiperazine-1-carboxamide (CID 42689627) is 4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-N-phenylpiperazine-1-carboxamide.
What is the SMILES notation for 4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-N-phenylpiperazine-1-carboxamide?
The canonical SMILES for 4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-N-phenylpiperazine-1-carboxamide is Cc1ccc2c(c1)Oc1ccc(C)cc1C(N1CCN(C(=O)Nc3ccccc3)CC1)=N2.
What is the InChIKey of 4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-N-phenylpiperazine-1-carboxamide?
The InChIKey is LFBPOOSXEJTYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2/c1-18-9-11-23-21(16-18)25(28-22-10-8-19(2)17-24(22)32-23)29-12-14-30(15-13-29)26(31)27-20-6-4-3-5-7-20/h3-11,16-17H,12-15H2,1-2H3,(H,27,31).
What are the key properties of 4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-N-phenylpiperazine-1-carboxamide?
4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-N-phenylpiperazine-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-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-N-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 42689627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).