About [(3S)-7-bromo-5-(2-fluorophenyl)-3-(3-methoxy-3-oxopropyl)-3H-1,4-benzodiazepin-2-yl]oxy-morpholin-4-yl-oxophosphanium
[(3S)-7-bromo-5-(2-fluorophenyl)-3-(3-methoxy-3-oxopropyl)-3H-1,4-benzodiazepin-2-yl]oxy-morpholin-4-yl-oxophosphanium (PubChem CID 58780407) has the molecular formula C23H23BrFN3O5P+
and a molecular weight of 551.33 g/mol. Its IUPAC name is [(3S)-7-bromo-5-(2-fluorophenyl)-3-(3-methoxy-3-oxopropyl)-3H-1,4-benzodiazepin-2-yl]oxy-morpholin-4-yl-oxophosphanium.
Molecular Properties
| Compound Name | [(3S)-7-bromo-5-(2-fluorophenyl)-3-(3-methoxy-3-oxopropyl)-3H-1,4-benzodiazepin-2-yl]oxy-morpholin-4-yl-oxophosphanium |
|---|
| PubChem CID | 58780407 |
|---|
| Molecular Formula | C23H23BrFN3O5P+ |
|---|
| Molecular Weight | 551.33 g/mol |
|---|
| Exact Mass | 550.05 |
|---|
| IUPAC Name | [(3S)-7-bromo-5-(2-fluorophenyl)-3-(3-methoxy-3-oxopropyl)-3H-1,4-benzodiazepin-2-yl]oxy-morpholin-4-yl-oxophosphanium |
|---|
| SMILES | COC(=O)CC[C@@H]1N=C(c2ccccc2F)c2cc(Br)ccc2N=C1O[P+](=O)N1CCOCC1 |
|---|
| InChI | InChI=1S/C23H23BrFN3O5P/c1-31-21(29)9-8-20-23(33-34(30)28-10-12-32-13-11-28)27-19-7-6-15(24)14-17(19)22(26-20)16-4-2-3-5-18(16)25/h2-7,14,20H,8-13H2,1H3/q+1/t20-/m0/s1 |
|---|
| InChIKey | CFMKBDLFFAQUTM-FQEVSTJZSA-N |
|---|
| XLogP | 4.80 |
|---|
| TPSA | 89.79 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 34 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 551.33 |
| LogP ≤ 5 | 4.80 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
|---|
Analyze [(3S)-7-bromo-5-(2-fluorophenyl)-3-(3-methoxy-3-oxopropyl)-3H-1,4-benzodiazepin-2-yl]oxy-morpholin-4-yl-oxophosphanium 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 [(3S)-7-bromo-5-(2-fluorophenyl)-3-(3-methoxy-3-oxopropyl)-3H-1,4-benzodiazepin-2-yl]oxy-morpholin-4-yl-oxophosphanium?
The IUPAC name of [(3S)-7-bromo-5-(2-fluorophenyl)-3-(3-methoxy-3-oxopropyl)-3H-1,4-benzodiazepin-2-yl]oxy-morpholin-4-yl-oxophosphanium (CID 58780407) is [(3S)-7-bromo-5-(2-fluorophenyl)-3-(3-methoxy-3-oxopropyl)-3H-1,4-benzodiazepin-2-yl]oxy-morpholin-4-yl-oxophosphanium.
What is the SMILES notation for [(3S)-7-bromo-5-(2-fluorophenyl)-3-(3-methoxy-3-oxopropyl)-3H-1,4-benzodiazepin-2-yl]oxy-morpholin-4-yl-oxophosphanium?
The canonical SMILES for [(3S)-7-bromo-5-(2-fluorophenyl)-3-(3-methoxy-3-oxopropyl)-3H-1,4-benzodiazepin-2-yl]oxy-morpholin-4-yl-oxophosphanium is COC(=O)CC[C@@H]1N=C(c2ccccc2F)c2cc(Br)ccc2N=C1O[P+](=O)N1CCOCC1.
What is the InChIKey of [(3S)-7-bromo-5-(2-fluorophenyl)-3-(3-methoxy-3-oxopropyl)-3H-1,4-benzodiazepin-2-yl]oxy-morpholin-4-yl-oxophosphanium?
The InChIKey is CFMKBDLFFAQUTM-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23BrFN3O5P/c1-31-21(29)9-8-20-23(33-34(30)28-10-12-32-13-11-28)27-19-7-6-15(24)14-17(19)22(26-20)16-4-2-3-5-18(16)25/h2-7,14,20H,8-13H2,1H3/q+1/t20-/m0/s1.
What are the key properties of [(3S)-7-bromo-5-(2-fluorophenyl)-3-(3-methoxy-3-oxopropyl)-3H-1,4-benzodiazepin-2-yl]oxy-morpholin-4-yl-oxophosphanium?
[(3S)-7-bromo-5-(2-fluorophenyl)-3-(3-methoxy-3-oxopropyl)-3H-1,4-benzodiazepin-2-yl]oxy-morpholin-4-yl-oxophosphanium has a molecular weight of 551.33 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-7-bromo-5-(2-fluorophenyl)-3-(3-methoxy-3-oxopropyl)-3H-1,4-benzodiazepin-2-yl]oxy-morpholin-4-yl-oxophosphanium is sourced from PubChem (CID 58780407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).