About [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone (PubChem CID 44817203) has the molecular formula C28H29ClFN7O2
and a molecular weight of 550.04 g/mol. Its IUPAC name is [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone.
Molecular Properties
| Compound Name | [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone |
|---|
| PubChem CID | 44817203 |
|---|
| Molecular Formula | C28H29ClFN7O2 |
|---|
| Molecular Weight | 550.04 g/mol |
|---|
| Exact Mass | 549.21 |
|---|
| IUPAC Name | [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone |
|---|
| SMILES | Nc1ncc(CN2CCC(F)(C(=O)N3CCN(C4=Nc5ccccc5Oc5ccc(Cl)cc54)CC3)CC2)cn1 |
|---|
| InChI | InChI=1S/C28H29ClFN7O2/c29-20-5-6-23-21(15-20)25(34-22-3-1-2-4-24(22)39-23)36-11-13-37(14-12-36)26(38)28(30)7-9-35(10-8-28)18-19-16-32-27(31)33-17-19/h1-6,15-17H,7-14,18H2,(H2,31,32,33) |
|---|
| InChIKey | FMODYISRSWMOFL-UHFFFAOYSA-N |
|---|
| XLogP | 4.04 |
|---|
| TPSA | 100.18 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 3 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 550.04 |
| LogP ≤ 5 | 4.04 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone 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 [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone?
The IUPAC name of [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone (CID 44817203) is [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone?
The canonical SMILES for [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone is Nc1ncc(CN2CCC(F)(C(=O)N3CCN(C4=Nc5ccccc5Oc5ccc(Cl)cc54)CC3)CC2)cn1.
What is the InChIKey of [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone?
The InChIKey is FMODYISRSWMOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN7O2/c29-20-5-6-23-21(15-20)25(34-22-3-1-2-4-24(22)39-23)36-11-13-37(14-12-36)26(38)28(30)7-9-35(10-8-28)18-19-16-32-27(31)33-17-19/h1-6,15-17H,7-14,18H2,(H2,31,32,33).
What are the key properties of [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone?
[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone has a molecular weight of 550.04 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 44817203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).