About benzyl 3-[4-(4-fluorophenyl)-3-(1-methoxy-2-methylpropan-2-yl)-7-phenylmethoxyisoquinolin-1-yl]oxycyclobutane-1-carboxylate
benzyl 3-[4-(4-fluorophenyl)-3-(1-methoxy-2-methylpropan-2-yl)-7-phenylmethoxyisoquinolin-1-yl]oxycyclobutane-1-carboxylate (PubChem CID 156880000) has the molecular formula C39H38FNO5
and a molecular weight of 619.73 g/mol. Its IUPAC name is benzyl 3-[4-(4-fluorophenyl)-3-(1-methoxy-2-methylpropan-2-yl)-7-phenylmethoxyisoquinolin-1-yl]oxycyclobutane-1-carboxylate.
Molecular Properties
| Compound Name | benzyl 3-[4-(4-fluorophenyl)-3-(1-methoxy-2-methylpropan-2-yl)-7-phenylmethoxyisoquinolin-1-yl]oxycyclobutane-1-carboxylate |
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| PubChem CID | 156880000 |
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| Molecular Formula | C39H38FNO5 |
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| Molecular Weight | 619.73 g/mol |
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| Exact Mass | 619.27 |
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| IUPAC Name | benzyl 3-[4-(4-fluorophenyl)-3-(1-methoxy-2-methylpropan-2-yl)-7-phenylmethoxyisoquinolin-1-yl]oxycyclobutane-1-carboxylate |
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| SMILES | COCC(C)(C)c1nc(OC2CC(C(=O)OCc3ccccc3)C2)c2cc(OCc3ccccc3)ccc2c1-c1ccc(F)cc1 |
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| InChI | InChI=1S/C39H38FNO5/c1-39(2,25-43-3)36-35(28-14-16-30(40)17-15-28)33-19-18-31(44-23-26-10-6-4-7-11-26)22-34(33)37(41-36)46-32-20-29(21-32)38(42)45-24-27-12-8-5-9-13-27/h4-19,22,29,32H,20-21,23-25H2,1-3H3 |
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| InChIKey | AUZQDXLHGWYCIS-UHFFFAOYSA-N |
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| XLogP | 8.44 |
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| TPSA | 66.88 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 619.73 |
| LogP ≤ 5 | 8.44 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of benzyl 3-[4-(4-fluorophenyl)-3-(1-methoxy-2-methylpropan-2-yl)-7-phenylmethoxyisoquinolin-1-yl]oxycyclobutane-1-carboxylate?
The IUPAC name of benzyl 3-[4-(4-fluorophenyl)-3-(1-methoxy-2-methylpropan-2-yl)-7-phenylmethoxyisoquinolin-1-yl]oxycyclobutane-1-carboxylate (CID 156880000) is benzyl 3-[4-(4-fluorophenyl)-3-(1-methoxy-2-methylpropan-2-yl)-7-phenylmethoxyisoquinolin-1-yl]oxycyclobutane-1-carboxylate.
What is the SMILES notation for benzyl 3-[4-(4-fluorophenyl)-3-(1-methoxy-2-methylpropan-2-yl)-7-phenylmethoxyisoquinolin-1-yl]oxycyclobutane-1-carboxylate?
The canonical SMILES for benzyl 3-[4-(4-fluorophenyl)-3-(1-methoxy-2-methylpropan-2-yl)-7-phenylmethoxyisoquinolin-1-yl]oxycyclobutane-1-carboxylate is COCC(C)(C)c1nc(OC2CC(C(=O)OCc3ccccc3)C2)c2cc(OCc3ccccc3)ccc2c1-c1ccc(F)cc1.
What is the InChIKey of benzyl 3-[4-(4-fluorophenyl)-3-(1-methoxy-2-methylpropan-2-yl)-7-phenylmethoxyisoquinolin-1-yl]oxycyclobutane-1-carboxylate?
The InChIKey is AUZQDXLHGWYCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38FNO5/c1-39(2,25-43-3)36-35(28-14-16-30(40)17-15-28)33-19-18-31(44-23-26-10-6-4-7-11-26)22-34(33)37(41-36)46-32-20-29(21-32)38(42)45-24-27-12-8-5-9-13-27/h4-19,22,29,32H,20-21,23-25H2,1-3H3.
What are the key properties of benzyl 3-[4-(4-fluorophenyl)-3-(1-methoxy-2-methylpropan-2-yl)-7-phenylmethoxyisoquinolin-1-yl]oxycyclobutane-1-carboxylate?
benzyl 3-[4-(4-fluorophenyl)-3-(1-methoxy-2-methylpropan-2-yl)-7-phenylmethoxyisoquinolin-1-yl]oxycyclobutane-1-carboxylate has a molecular weight of 619.73 g/mol, XLogP of 8.44, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[4-(4-fluorophenyl)-3-(1-methoxy-2-methylpropan-2-yl)-7-phenylmethoxyisoquinolin-1-yl]oxycyclobutane-1-carboxylate is sourced from PubChem (CID 156880000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).