About [(1R)-1-(2-fluorophenyl)ethyl] N-[5-[4-[[4-(2-acetylimino-2-aminoethyl)phenyl]methyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
[(1R)-1-(2-fluorophenyl)ethyl] N-[5-[4-[[4-(2-acetylimino-2-aminoethyl)phenyl]methyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate (PubChem CID 54765779) has the molecular formula C30H29FN4O4
and a molecular weight of 528.58 g/mol. Its IUPAC name is [(1R)-1-(2-fluorophenyl)ethyl] N-[5-[4-[[4-(2-acetylimino-2-aminoethyl)phenyl]methyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate.
Molecular Properties
| Compound Name | [(1R)-1-(2-fluorophenyl)ethyl] N-[5-[4-[[4-(2-acetylimino-2-aminoethyl)phenyl]methyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate |
|---|
| PubChem CID | 54765779 |
|---|
| Molecular Formula | C30H29FN4O4 |
|---|
| Molecular Weight | 528.58 g/mol |
|---|
| Exact Mass | 528.22 |
|---|
| IUPAC Name | [(1R)-1-(2-fluorophenyl)ethyl] N-[5-[4-[[4-(2-acetylimino-2-aminoethyl)phenyl]methyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate |
|---|
| SMILES | CC(=O)/N=C(\N)Cc1ccc(Cc2ccc(-c3onc(C)c3NC(=O)O[C@H](C)c3ccccc3F)cc2)cc1 |
|---|
| InChI | InChI=1S/C30H29FN4O4/c1-18-28(34-30(37)38-19(2)25-6-4-5-7-26(25)31)29(39-35-18)24-14-12-22(13-15-24)16-21-8-10-23(11-9-21)17-27(32)33-20(3)36/h4-15,19H,16-17H2,1-3H3,(H,34,37)(H2,32,33,36)/t19-/m1/s1 |
|---|
| InChIKey | JLNGJAUDVPWWLU-LJQANCHMSA-N |
|---|
| XLogP | 6.14 |
|---|
| TPSA | 119.81 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 528.58 |
| LogP ≤ 5 | 6.14 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
|---|
Analyze [(1R)-1-(2-fluorophenyl)ethyl] N-[5-[4-[[4-(2-acetylimino-2-aminoethyl)phenyl]methyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate 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 [(1R)-1-(2-fluorophenyl)ethyl] N-[5-[4-[[4-(2-acetylimino-2-aminoethyl)phenyl]methyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-(2-fluorophenyl)ethyl] N-[5-[4-[[4-(2-acetylimino-2-aminoethyl)phenyl]methyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate (CID 54765779) is [(1R)-1-(2-fluorophenyl)ethyl] N-[5-[4-[[4-(2-acetylimino-2-aminoethyl)phenyl]methyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2-fluorophenyl)ethyl] N-[5-[4-[[4-(2-acetylimino-2-aminoethyl)phenyl]methyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-(2-fluorophenyl)ethyl] N-[5-[4-[[4-(2-acetylimino-2-aminoethyl)phenyl]methyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate is CC(=O)/N=C(\N)Cc1ccc(Cc2ccc(-c3onc(C)c3NC(=O)O[C@H](C)c3ccccc3F)cc2)cc1.
What is the InChIKey of [(1R)-1-(2-fluorophenyl)ethyl] N-[5-[4-[[4-(2-acetylimino-2-aminoethyl)phenyl]methyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate?
The InChIKey is JLNGJAUDVPWWLU-LJQANCHMSA-N. The full InChI is InChI=1S/C30H29FN4O4/c1-18-28(34-30(37)38-19(2)25-6-4-5-7-26(25)31)29(39-35-18)24-14-12-22(13-15-24)16-21-8-10-23(11-9-21)17-27(32)33-20(3)36/h4-15,19H,16-17H2,1-3H3,(H,34,37)(H2,32,33,36)/t19-/m1/s1.
What are the key properties of [(1R)-1-(2-fluorophenyl)ethyl] N-[5-[4-[[4-(2-acetylimino-2-aminoethyl)phenyl]methyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate?
[(1R)-1-(2-fluorophenyl)ethyl] N-[5-[4-[[4-(2-acetylimino-2-aminoethyl)phenyl]methyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate has a molecular weight of 528.58 g/mol, XLogP of 6.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-fluorophenyl)ethyl] N-[5-[4-[[4-(2-acetylimino-2-aminoethyl)phenyl]methyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate is sourced from PubChem (CID 54765779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).