About 2-[2-[2-(8-tert-butyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide
2-[2-[2-(8-tert-butyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide (PubChem CID 67137495) has the molecular formula C27H32N4O5
and a molecular weight of 492.58 g/mol. Its IUPAC name is 2-[2-[2-(8-tert-butyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide.
Molecular Properties
| Compound Name | 2-[2-[2-(8-tert-butyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide |
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| PubChem CID | 67137495 |
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| Molecular Formula | C27H32N4O5 |
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| Molecular Weight | 492.58 g/mol |
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| Exact Mass | 492.24 |
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| IUPAC Name | 2-[2-[2-(8-tert-butyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide |
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| SMILES | [H]/N=C1\c2cc(CC(=O)NC)c(OCC)cc2CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCC(=O)N2 |
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| InChI | InChI=1S/C27H32N4O5/c1-6-35-22-10-17-12-31(26(28)18(17)7-16(22)11-23(33)29-5)13-21(32)15-8-19(27(2,3)4)25-20(9-15)30-24(34)14-36-25/h7-10,28H,6,11-14H2,1-5H3,(H,29,33)(H,30,34)/b28-26+ |
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| InChIKey | HKBMEOSFMZRZIJ-BYCLXTJYSA-N |
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| XLogP | 3.03 |
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| TPSA | 120.82 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 492.58 |
| LogP ≤ 5 | 3.03 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Analyze 2-[2-[2-(8-tert-butyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[2-(8-tert-butyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide?
The IUPAC name of 2-[2-[2-(8-tert-butyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide (CID 67137495) is 2-[2-[2-(8-tert-butyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide.
What is the SMILES notation for 2-[2-[2-(8-tert-butyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide?
The canonical SMILES for 2-[2-[2-(8-tert-butyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide is [H]/N=C1\c2cc(CC(=O)NC)c(OCC)cc2CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCC(=O)N2.
What is the InChIKey of 2-[2-[2-(8-tert-butyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide?
The InChIKey is HKBMEOSFMZRZIJ-BYCLXTJYSA-N. The full InChI is InChI=1S/C27H32N4O5/c1-6-35-22-10-17-12-31(26(28)18(17)7-16(22)11-23(33)29-5)13-21(32)15-8-19(27(2,3)4)25-20(9-15)30-24(34)14-36-25/h7-10,28H,6,11-14H2,1-5H3,(H,29,33)(H,30,34)/b28-26+.
What are the key properties of 2-[2-[2-(8-tert-butyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide?
2-[2-[2-(8-tert-butyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide has a molecular weight of 492.58 g/mol, XLogP of 3.03, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(8-tert-butyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide is sourced from PubChem (CID 67137495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).