About 2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-5-[ethyl(2-hydroxyethyl)amino]-4-methoxyphenyl]ethanone
2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-5-[ethyl(2-hydroxyethyl)amino]-4-methoxyphenyl]ethanone (PubChem CID 90940027) has the molecular formula C29H40FN3O5
and a molecular weight of 529.65 g/mol. Its IUPAC name is 2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-5-[ethyl(2-hydroxyethyl)amino]-4-methoxyphenyl]ethanone.
Molecular Properties
| Compound Name | 2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-5-[ethyl(2-hydroxyethyl)amino]-4-methoxyphenyl]ethanone |
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| PubChem CID | 90940027 |
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| Molecular Formula | C29H40FN3O5 |
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| Molecular Weight | 529.65 g/mol |
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| Exact Mass | 529.30 |
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| IUPAC Name | 2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-5-[ethyl(2-hydroxyethyl)amino]-4-methoxyphenyl]ethanone |
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| SMILES | CCOc1cc2cn(CC(=O)c3cc(N(CC)CCO)c(OC)c(C(C)(C)C)c3)c(N)c2c(F)c1OCC |
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| InChI | InChI=1S/C29H40FN3O5/c1-8-32(11-12-34)21-14-18(13-20(26(21)36-7)29(4,5)6)22(35)17-33-16-19-15-23(37-9-2)27(38-10-3)25(30)24(19)28(33)31/h13-16,34H,8-12,17,31H2,1-7H3 |
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| InChIKey | IADQFXOPMFXMPC-UHFFFAOYSA-N |
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| XLogP | 5.17 |
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| TPSA | 99.18 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 529.65 |
| LogP ≤ 5 | 5.17 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-5-[ethyl(2-hydroxyethyl)amino]-4-methoxyphenyl]ethanone?
The IUPAC name of 2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-5-[ethyl(2-hydroxyethyl)amino]-4-methoxyphenyl]ethanone (CID 90940027) is 2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-5-[ethyl(2-hydroxyethyl)amino]-4-methoxyphenyl]ethanone.
What is the SMILES notation for 2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-5-[ethyl(2-hydroxyethyl)amino]-4-methoxyphenyl]ethanone?
The canonical SMILES for 2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-5-[ethyl(2-hydroxyethyl)amino]-4-methoxyphenyl]ethanone is CCOc1cc2cn(CC(=O)c3cc(N(CC)CCO)c(OC)c(C(C)(C)C)c3)c(N)c2c(F)c1OCC.
What is the InChIKey of 2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-5-[ethyl(2-hydroxyethyl)amino]-4-methoxyphenyl]ethanone?
The InChIKey is IADQFXOPMFXMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40FN3O5/c1-8-32(11-12-34)21-14-18(13-20(26(21)36-7)29(4,5)6)22(35)17-33-16-19-15-23(37-9-2)27(38-10-3)25(30)24(19)28(33)31/h13-16,34H,8-12,17,31H2,1-7H3.
What are the key properties of 2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-5-[ethyl(2-hydroxyethyl)amino]-4-methoxyphenyl]ethanone?
2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-5-[ethyl(2-hydroxyethyl)amino]-4-methoxyphenyl]ethanone has a molecular weight of 529.65 g/mol, XLogP of 5.17, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-5-[ethyl(2-hydroxyethyl)amino]-4-methoxyphenyl]ethanone is sourced from PubChem (CID 90940027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).