N-[2-(4-chlorophenyl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(4-fluorophenyl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-(2-imidazo[1,5-a]pyridin-3-ylpropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-(2-quinolin-5-ylpropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide
C80H87ClFN11O8 — CID 159412818
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[2-(4-chlorophenyl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(4-fluorophenyl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-(2-imidazo[1,5-a]pyridin-3-ylpropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-(2-quinolin-5-ylpropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide
SMILESCC(C)(NC(=O)c1cccc2c1OCCNC2)c1ccc(Cl)cc1.CC(C)(NC(=O)c1cccc2c1OCCNC2)c1ccc(F)cc1.CC(C)(NC(=O)c1cccc2c1OCCNC2)c1cccc2ncccc12.CC(C)(NC(=O)c1cccc2c1OCCNC2)c1ncc2ccccn12
InChIInChI=1S/C22H23N3O2.C20H22N4O2.C19H21ClN2O2.C19H21FN2O2/c1-22(2,18-9-4-10-19-16(18)8-5-11-24-19)25-21(26)17-7-3-6-15-14-23-12-13-27-20(15)17;1-20(2,19-22-13-15-7-3-4-10-24(15)19)23-18(25)16-8-5-6-14-12-21-9-11-26-17(14)16;2*1-19(2,14-6-8-15(20)9-7-14)22-18(23)16-5-3-4-13-12-21-10-11-24-17(13)16/h3-11,23H,12-14H2,1-2H3,(H,25,26);3-8,10,13,21H,9,11-12H2,1-2H3,(H,23,25);2*3-9,21H,10-12H2,1-2H3,(H,22,23)
InChIKeyLOUFYGPITRVIJR-UHFFFAOYSA-N
MW1385.10 g/mol
LogP12.32
Rot. Bonds12
About N-[2-(4-chlorophenyl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(4-fluorophenyl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-(2-imidazo[1,5-a]pyridin-3-ylpropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-(2-quinolin-5-ylpropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide
N-[2-(4-chlorophenyl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(4-fluorophenyl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-(2-imidazo[1,5-a]pyridin-3-ylpropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-(2-quinolin-5-ylpropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide (PubChem CID 159412818) has the molecular formula C80H87ClFN11O8 and a molecular weight of 1385.10 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(4-fluorophenyl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-(2-imidazo[1,5-a]pyridin-3-ylpropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-(2-quinolin-5-ylpropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide.
Molecular Properties
| Compound Name | N-[2-(4-chlorophenyl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(4-fluorophenyl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-(2-imidazo[1,5-a]pyridin-3-ylpropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-(2-quinolin-5-ylpropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide |
|---|---|
| PubChem CID | 159412818 |
| Molecular Formula | C80H87ClFN11O8 |
| Molecular Weight | 1385.10 g/mol |
| Exact Mass | 1383.64 |
| IUPAC Name | N-[2-(4-chlorophenyl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(4-fluorophenyl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-(2-imidazo[1,5-a]pyridin-3-ylpropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-(2-quinolin-5-ylpropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide |
| SMILES | CC(C)(NC(=O)c1cccc2c1OCCNC2)c1ccc(Cl)cc1.CC(C)(NC(=O)c1cccc2c1OCCNC2)c1ccc(F)cc1.CC(C)(NC(=O)c1cccc2c1OCCNC2)c1cccc2ncccc12.CC(C)(NC(=O)c1cccc2c1OCCNC2)c1ncc2ccccn12 |
| InChI | InChI=1S/C22H23N3O2.C20H22N4O2.C19H21ClN2O2.C19H21FN2O2/c1-22(2,18-9-4-10-19-16(18)8-5-11-24-19)25-21(26)17-7-3-6-15-14-23-12-13-27-20(15)17;1-20(2,19-22-13-15-7-3-4-10-24(15)19)23-18(25)16-8-5-6-14-12-21-9-11-26-17(14)16;2*1-19(2,14-6-8-15(20)9-7-14)22-18(23)16-5-3-4-13-12-21-10-11-24-17(13)16/h3-11,23H,12-14H2,1-2H3,(H,25,26);3-8,10,13,21H,9,11-12H2,1-2H3,(H,23,25);2*3-9,21H,10-12H2,1-2H3,(H,22,23) |
| InChIKey | LOUFYGPITRVIJR-UHFFFAOYSA-N |
| XLogP | 12.32 |
| TPSA | 231.63 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 101 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1385.10 |
| LogP ≤ 5 | 12.32 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 15 |
Frequently Asked Questions
What is the IUPAC name of N-[2-(4-chlorophenyl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(4-fluorophenyl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-(2-imidazo[1,5-a]pyridin-3-ylpropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-(2-quinolin-5-ylpropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(4-fluorophenyl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-(2-imidazo[1,5-a]pyridin-3-ylpropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-(2-quinolin-5-ylpropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide (CID 159412818) is N-[2-(4-chlorophenyl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(4-fluorophenyl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-(2-imidazo[1,5-a]pyridin-3-ylpropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-(2-quinolin-5-ylpropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(4-fluorophenyl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-(2-imidazo[1,5-a]pyridin-3-ylpropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-(2-quinolin-5-ylpropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(4-fluorophenyl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-(2-imidazo[1,5-a]pyridin-3-ylpropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-(2-quinolin-5-ylpropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide is CC(C)(NC(=O)c1cccc2c1OCCNC2)c1ccc(Cl)cc1.CC(C)(NC(=O)c1cccc2c1OCCNC2)c1ccc(F)cc1.CC(C)(NC(=O)c1cccc2c1OCCNC2)c1cccc2ncccc12.CC(C)(NC(=O)c1cccc2c1OCCNC2)c1ncc2ccccn12.
What is the InChIKey of N-[2-(4-chlorophenyl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(4-fluorophenyl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-(2-imidazo[1,5-a]pyridin-3-ylpropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-(2-quinolin-5-ylpropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
The InChIKey is LOUFYGPITRVIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2.C20H22N4O2.C19H21ClN2O2.C19H21FN2O2/c1-22(2,18-9-4-10-19-16(18)8-5-11-24-19)25-21(26)17-7-3-6-15-14-23-12-13-27-20(15)17;1-20(2,19-22-13-15-7-3-4-10-24(15)19)23-18(25)16-8-5-6-14-12-21-9-11-26-17(14)16;2*1-19(2,14-6-8-15(20)9-7-14)22-18(23)16-5-3-4-13-12-21-10-11-24-17(13)16/h3-11,23H,12-14H2,1-2H3,(H,25,26);3-8,10,13,21H,9,11-12H2,1-2H3,(H,23,25);2*3-9,21H,10-12H2,1-2H3,(H,22,23).
What are the key properties of N-[2-(4-chlorophenyl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(4-fluorophenyl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-(2-imidazo[1,5-a]pyridin-3-ylpropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-(2-quinolin-5-ylpropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
N-[2-(4-chlorophenyl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(4-fluorophenyl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-(2-imidazo[1,5-a]pyridin-3-ylpropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-(2-quinolin-5-ylpropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide has a molecular weight of 1385.10 g/mol, XLogP of 12.32, 12 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(4-fluorophenyl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-(2-imidazo[1,5-a]pyridin-3-ylpropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-(2-quinolin-5-ylpropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide is sourced from PubChem (CID 159412818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159412818 — identifiers, structure, computed properties (public domain)
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