5-benzyl-3-fluoro-10-piperazin-1-ylbenzo[b][1,4]benzoxazepin-6-one

C24H22FN3O2 — CID 11509620

IUPAC5-benzyl-3-fluoro-10-piperazin-1-ylbenzo[b][1,4]benzoxazepin-6-one
SMILESO=C1c2cccc(N3CCNCC3)c2Oc2ccc(F)cc2N1Cc1ccccc1
InChIInChI=1S/C24H22FN3O2/c25-18-9-10-22-21(15-18)28(16-17-5-2-1-3-6-17)24(29)19-7-4-8-20(23(19)30-22)27-13-11-26-12-14-27/h1-10,15,26H,11-14,16H2
InChIKeyRHOWGJYWPFQVGL-UHFFFAOYSA-N
MW403.46 g/mol
LogP4.19
Rot. Bonds3

About 5-benzyl-3-fluoro-10-piperazin-1-ylbenzo[b][1,4]benzoxazepin-6-one

5-benzyl-3-fluoro-10-piperazin-1-ylbenzo[b][1,4]benzoxazepin-6-one (PubChem CID 11509620) has the molecular formula C24H22FN3O2 and a molecular weight of 403.46 g/mol. Its IUPAC name is 5-benzyl-3-fluoro-10-piperazin-1-ylbenzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name5-benzyl-3-fluoro-10-piperazin-1-ylbenzo[b][1,4]benzoxazepin-6-one
PubChem CID11509620
Molecular FormulaC24H22FN3O2
Molecular Weight403.46 g/mol
Exact Mass403.17
IUPAC Name5-benzyl-3-fluoro-10-piperazin-1-ylbenzo[b][1,4]benzoxazepin-6-one
SMILESO=C1c2cccc(N3CCNCC3)c2Oc2ccc(F)cc2N1Cc1ccccc1
InChIInChI=1S/C24H22FN3O2/c25-18-9-10-22-21(15-18)28(16-17-5-2-1-3-6-17)24(29)19-7-4-8-20(23(19)30-22)27-13-11-26-12-14-27/h1-10,15,26H,11-14,16H2
InChIKeyRHOWGJYWPFQVGL-UHFFFAOYSA-N
XLogP4.19
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-benzyl-3-fluoro-10-piperazin-1-ylbenzo[b][1,4]benzoxazepin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-fluoro-10-piperazin-1-ylbenzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 5-benzyl-3-fluoro-10-piperazin-1-ylbenzo[b][1,4]benzoxazepin-6-one (CID 11509620) is 5-benzyl-3-fluoro-10-piperazin-1-ylbenzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 5-benzyl-3-fluoro-10-piperazin-1-ylbenzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 5-benzyl-3-fluoro-10-piperazin-1-ylbenzo[b][1,4]benzoxazepin-6-one is O=C1c2cccc(N3CCNCC3)c2Oc2ccc(F)cc2N1Cc1ccccc1.
What is the InChIKey of 5-benzyl-3-fluoro-10-piperazin-1-ylbenzo[b][1,4]benzoxazepin-6-one?
The InChIKey is RHOWGJYWPFQVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O2/c25-18-9-10-22-21(15-18)28(16-17-5-2-1-3-6-17)24(29)19-7-4-8-20(23(19)30-22)27-13-11-26-12-14-27/h1-10,15,26H,11-14,16H2.
What are the key properties of 5-benzyl-3-fluoro-10-piperazin-1-ylbenzo[b][1,4]benzoxazepin-6-one?
5-benzyl-3-fluoro-10-piperazin-1-ylbenzo[b][1,4]benzoxazepin-6-one has a molecular weight of 403.46 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-fluoro-10-piperazin-1-ylbenzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 11509620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).