About (3R)-3-ethyl-5-fluoro-N-hydroxy-2-[(6S)-2-methyl-2-azaspiro[3.4]octan-6-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
(3R)-3-ethyl-5-fluoro-N-hydroxy-2-[(6S)-2-methyl-2-azaspiro[3.4]octan-6-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 164868536) has the molecular formula C20H28FN3O2
and a molecular weight of 361.46 g/mol. Its IUPAC name is (3R)-3-ethyl-5-fluoro-N-hydroxy-2-[(6S)-2-methyl-2-azaspiro[3.4]octan-6-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide.
Molecular Properties
| Compound Name | (3R)-3-ethyl-5-fluoro-N-hydroxy-2-[(6S)-2-methyl-2-azaspiro[3.4]octan-6-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide |
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| PubChem CID | 164868536 |
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| Molecular Formula | C20H28FN3O2 |
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| Molecular Weight | 361.46 g/mol |
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| Exact Mass | 361.22 |
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| IUPAC Name | (3R)-3-ethyl-5-fluoro-N-hydroxy-2-[(6S)-2-methyl-2-azaspiro[3.4]octan-6-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide |
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| SMILES | CC[C@@H]1Cc2c(F)cc(C(=O)NO)cc2CN1[C@H]1CCC2(C1)CN(C)C2 |
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| InChI | InChI=1S/C20H28FN3O2/c1-3-15-8-17-14(6-13(7-18(17)21)19(25)22-26)10-24(15)16-4-5-20(9-16)11-23(2)12-20/h6-7,15-16,26H,3-5,8-12H2,1-2H3,(H,22,25)/t15-,16+/m1/s1 |
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| InChIKey | IDMBEVNNOWOMJK-CVEARBPZSA-N |
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| XLogP | 2.57 |
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| TPSA | 55.81 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 26 |
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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 | 361.46 |
| LogP ≤ 5 | 2.57 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Analyze (3R)-3-ethyl-5-fluoro-N-hydroxy-2-[(6S)-2-methyl-2-azaspiro[3.4]octan-6-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of (3R)-3-ethyl-5-fluoro-N-hydroxy-2-[(6S)-2-methyl-2-azaspiro[3.4]octan-6-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of (3R)-3-ethyl-5-fluoro-N-hydroxy-2-[(6S)-2-methyl-2-azaspiro[3.4]octan-6-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 164868536) is (3R)-3-ethyl-5-fluoro-N-hydroxy-2-[(6S)-2-methyl-2-azaspiro[3.4]octan-6-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for (3R)-3-ethyl-5-fluoro-N-hydroxy-2-[(6S)-2-methyl-2-azaspiro[3.4]octan-6-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for (3R)-3-ethyl-5-fluoro-N-hydroxy-2-[(6S)-2-methyl-2-azaspiro[3.4]octan-6-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide is CC[C@@H]1Cc2c(F)cc(C(=O)NO)cc2CN1[C@H]1CCC2(C1)CN(C)C2.
What is the InChIKey of (3R)-3-ethyl-5-fluoro-N-hydroxy-2-[(6S)-2-methyl-2-azaspiro[3.4]octan-6-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is IDMBEVNNOWOMJK-CVEARBPZSA-N. The full InChI is InChI=1S/C20H28FN3O2/c1-3-15-8-17-14(6-13(7-18(17)21)19(25)22-26)10-24(15)16-4-5-20(9-16)11-23(2)12-20/h6-7,15-16,26H,3-5,8-12H2,1-2H3,(H,22,25)/t15-,16+/m1/s1.
What are the key properties of (3R)-3-ethyl-5-fluoro-N-hydroxy-2-[(6S)-2-methyl-2-azaspiro[3.4]octan-6-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
(3R)-3-ethyl-5-fluoro-N-hydroxy-2-[(6S)-2-methyl-2-azaspiro[3.4]octan-6-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 361.46 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-ethyl-5-fluoro-N-hydroxy-2-[(6S)-2-methyl-2-azaspiro[3.4]octan-6-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 164868536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).