About tert-butyl 4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate
tert-butyl 4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate (PubChem CID 67772158) has the molecular formula C35H38FN3O5
and a molecular weight of 599.70 g/mol. Its IUPAC name is tert-butyl 4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate |
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| PubChem CID | 67772158 |
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| Molecular Formula | C35H38FN3O5 |
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| Molecular Weight | 599.70 g/mol |
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| Exact Mass | 599.28 |
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| IUPAC Name | tert-butyl 4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate |
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| SMILES | COC(=O)CC1CN(C(=O)c2c(Cc3cccc(F)c3C)c(-c3ccccc3)c3ccccn23)CCN1C(=O)OC(C)(C)C |
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| InChI | InChI=1S/C35H38FN3O5/c1-23-25(14-11-15-28(23)36)20-27-31(24-12-7-6-8-13-24)29-16-9-10-17-39(29)32(27)33(41)37-18-19-38(34(42)44-35(2,3)4)26(22-37)21-30(40)43-5/h6-17,26H,18-22H2,1-5H3 |
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| InChIKey | DZBJZOYUSDOTBW-UHFFFAOYSA-N |
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| XLogP | 6.27 |
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| TPSA | 80.56 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 599.70 |
| LogP ≤ 5 | 6.27 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate (CID 67772158) is tert-butyl 4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate is COC(=O)CC1CN(C(=O)c2c(Cc3cccc(F)c3C)c(-c3ccccc3)c3ccccn23)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate?
The InChIKey is DZBJZOYUSDOTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38FN3O5/c1-23-25(14-11-15-28(23)36)20-27-31(24-12-7-6-8-13-24)29-16-9-10-17-39(29)32(27)33(41)37-18-19-38(34(42)44-35(2,3)4)26(22-37)21-30(40)43-5/h6-17,26H,18-22H2,1-5H3.
What are the key properties of tert-butyl 4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate?
tert-butyl 4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate has a molecular weight of 599.70 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate is sourced from PubChem (CID 67772158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).