About 1-[(2S)-2-[1-[4-[(3-fluorophenyl)methoxy]phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one
1-[(2S)-2-[1-[4-[(3-fluorophenyl)methoxy]phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 135337629) has the molecular formula C28H27FN4O2
and a molecular weight of 470.55 g/mol. Its IUPAC name is 1-[(2S)-2-[1-[4-[(3-fluorophenyl)methoxy]phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one.
Molecular Properties
| Compound Name | 1-[(2S)-2-[1-[4-[(3-fluorophenyl)methoxy]phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one |
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| PubChem CID | 135337629 |
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| Molecular Formula | C28H27FN4O2 |
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| Molecular Weight | 470.55 g/mol |
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| Exact Mass | 470.21 |
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| IUPAC Name | 1-[(2S)-2-[1-[4-[(3-fluorophenyl)methoxy]phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one |
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| SMILES | C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(OCc3cccc(F)c3)cc2)c2c(C)nccn12 |
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| InChI | InChI=1S/C28H27FN4O2/c1-3-25(34)32-15-5-4-9-24(32)28-31-26(27-19(2)30-14-16-33(27)28)21-10-12-23(13-11-21)35-18-20-7-6-8-22(29)17-20/h3,6-8,10-14,16-17,24H,1,4-5,9,15,18H2,2H3/t24-/m0/s1 |
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| InChIKey | MNNPNIXYMOOWHM-DEOSSOPVSA-N |
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| XLogP | 5.66 |
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| TPSA | 59.73 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 470.55 |
| LogP ≤ 5 | 5.66 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[(2S)-2-[1-[4-[(3-fluorophenyl)methoxy]phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S)-2-[1-[4-[(3-fluorophenyl)methoxy]phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one (CID 135337629) is 1-[(2S)-2-[1-[4-[(3-fluorophenyl)methoxy]phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S)-2-[1-[4-[(3-fluorophenyl)methoxy]phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S)-2-[1-[4-[(3-fluorophenyl)methoxy]phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(OCc3cccc(F)c3)cc2)c2c(C)nccn12.
What is the InChIKey of 1-[(2S)-2-[1-[4-[(3-fluorophenyl)methoxy]phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is MNNPNIXYMOOWHM-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H27FN4O2/c1-3-25(34)32-15-5-4-9-24(32)28-31-26(27-19(2)30-14-16-33(27)28)21-10-12-23(13-11-21)35-18-20-7-6-8-22(29)17-20/h3,6-8,10-14,16-17,24H,1,4-5,9,15,18H2,2H3/t24-/m0/s1.
What are the key properties of 1-[(2S)-2-[1-[4-[(3-fluorophenyl)methoxy]phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one?
1-[(2S)-2-[1-[4-[(3-fluorophenyl)methoxy]phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 470.55 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[1-[4-[(3-fluorophenyl)methoxy]phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135337629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).