About benzyl 5-[[4-[2-fluoro-6-(morpholine-4-carbonyl)phenyl]-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-2-methoxybenzoate
benzyl 5-[[4-[2-fluoro-6-(morpholine-4-carbonyl)phenyl]-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-2-methoxybenzoate (PubChem CID 58502284) has the molecular formula C31H31FN6O7
and a molecular weight of 618.62 g/mol. Its IUPAC name is benzyl 5-[[4-[2-fluoro-6-(morpholine-4-carbonyl)phenyl]-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-2-methoxybenzoate.
Molecular Properties
| Compound Name | benzyl 5-[[4-[2-fluoro-6-(morpholine-4-carbonyl)phenyl]-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-2-methoxybenzoate |
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| PubChem CID | 58502284 |
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| Molecular Formula | C31H31FN6O7 |
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| Molecular Weight | 618.62 g/mol |
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| Exact Mass | 618.22 |
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| IUPAC Name | benzyl 5-[[4-[2-fluoro-6-(morpholine-4-carbonyl)phenyl]-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-2-methoxybenzoate |
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| SMILES | COc1ccc(N(C(=O)n2nnn(-c3c(F)cccc3C(=O)N3CCOCC3)c2=O)C(C)C)cc1C(=O)OCc1ccccc1 |
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| InChI | InChI=1S/C31H31FN6O7/c1-20(2)36(22-12-13-26(43-3)24(18-22)29(40)45-19-21-8-5-4-6-9-21)30(41)38-31(42)37(33-34-38)27-23(10-7-11-25(27)32)28(39)35-14-16-44-17-15-35/h4-13,18,20H,14-17,19H2,1-3H3 |
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| InChIKey | HMSMBVNNHOYTSP-UHFFFAOYSA-N |
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| XLogP | 3.29 |
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| TPSA | 138.09 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 618.62 |
| LogP ≤ 5 | 3.29 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'amidotetrazole', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of benzyl 5-[[4-[2-fluoro-6-(morpholine-4-carbonyl)phenyl]-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-2-methoxybenzoate?
The IUPAC name of benzyl 5-[[4-[2-fluoro-6-(morpholine-4-carbonyl)phenyl]-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-2-methoxybenzoate (CID 58502284) is benzyl 5-[[4-[2-fluoro-6-(morpholine-4-carbonyl)phenyl]-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-2-methoxybenzoate.
What is the SMILES notation for benzyl 5-[[4-[2-fluoro-6-(morpholine-4-carbonyl)phenyl]-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-2-methoxybenzoate?
The canonical SMILES for benzyl 5-[[4-[2-fluoro-6-(morpholine-4-carbonyl)phenyl]-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-2-methoxybenzoate is COc1ccc(N(C(=O)n2nnn(-c3c(F)cccc3C(=O)N3CCOCC3)c2=O)C(C)C)cc1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 5-[[4-[2-fluoro-6-(morpholine-4-carbonyl)phenyl]-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-2-methoxybenzoate?
The InChIKey is HMSMBVNNHOYTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN6O7/c1-20(2)36(22-12-13-26(43-3)24(18-22)29(40)45-19-21-8-5-4-6-9-21)30(41)38-31(42)37(33-34-38)27-23(10-7-11-25(27)32)28(39)35-14-16-44-17-15-35/h4-13,18,20H,14-17,19H2,1-3H3.
What are the key properties of benzyl 5-[[4-[2-fluoro-6-(morpholine-4-carbonyl)phenyl]-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-2-methoxybenzoate?
benzyl 5-[[4-[2-fluoro-6-(morpholine-4-carbonyl)phenyl]-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-2-methoxybenzoate has a molecular weight of 618.62 g/mol, XLogP of 3.29, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[[4-[2-fluoro-6-(morpholine-4-carbonyl)phenyl]-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-2-methoxybenzoate is sourced from PubChem (CID 58502284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).