About [6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-quinolin-4-ylmethanone
[6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-quinolin-4-ylmethanone (PubChem CID 123521848) has the molecular formula C30H29FN2O3
and a molecular weight of 484.57 g/mol. Its IUPAC name is [6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-quinolin-4-ylmethanone.
Molecular Properties
| Compound Name | [6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-quinolin-4-ylmethanone |
|---|
| PubChem CID | 123521848 |
|---|
| Molecular Formula | C30H29FN2O3 |
|---|
| Molecular Weight | 484.57 g/mol |
|---|
| Exact Mass | 484.22 |
|---|
| IUPAC Name | [6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-quinolin-4-ylmethanone |
|---|
| SMILES | CC(C)(C)Oc1ccc(OCC2Cc3cc(F)ccc3CN2C(=O)c2ccnc3ccccc23)cc1 |
|---|
| InChI | InChI=1S/C30H29FN2O3/c1-30(2,3)36-25-12-10-24(11-13-25)35-19-23-17-21-16-22(31)9-8-20(21)18-33(23)29(34)27-14-15-32-28-7-5-4-6-26(27)28/h4-16,23H,17-19H2,1-3H3 |
|---|
| InChIKey | INIWHUSOJZDCNL-UHFFFAOYSA-N |
|---|
| XLogP | 6.20 |
|---|
| TPSA | 51.66 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 484.57 |
| LogP ≤ 5 | 6.20 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Analyze [6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-quinolin-4-ylmethanone 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 [6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-quinolin-4-ylmethanone?
The IUPAC name of [6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-quinolin-4-ylmethanone (CID 123521848) is [6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-quinolin-4-ylmethanone.
What is the SMILES notation for [6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-quinolin-4-ylmethanone?
The canonical SMILES for [6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-quinolin-4-ylmethanone is CC(C)(C)Oc1ccc(OCC2Cc3cc(F)ccc3CN2C(=O)c2ccnc3ccccc23)cc1.
What is the InChIKey of [6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-quinolin-4-ylmethanone?
The InChIKey is INIWHUSOJZDCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN2O3/c1-30(2,3)36-25-12-10-24(11-13-25)35-19-23-17-21-16-22(31)9-8-20(21)18-33(23)29(34)27-14-15-32-28-7-5-4-6-26(27)28/h4-16,23H,17-19H2,1-3H3.
What are the key properties of [6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-quinolin-4-ylmethanone?
[6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-quinolin-4-ylmethanone has a molecular weight of 484.57 g/mol, XLogP of 6.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-quinolin-4-ylmethanone is sourced from PubChem (CID 123521848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).