About 9-[(2-methoxyphenyl)methyl]-3-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-1-oxa-9-azaspiro[4.5]dec-3-ene;hydrochloride
9-[(2-methoxyphenyl)methyl]-3-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-1-oxa-9-azaspiro[4.5]dec-3-ene;hydrochloride (PubChem CID 18782709) has the molecular formula C25H27ClF3N5O3
and a molecular weight of 537.97 g/mol. Its IUPAC name is 9-[(2-methoxyphenyl)methyl]-3-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-1-oxa-9-azaspiro[4.5]dec-3-ene;hydrochloride.
Molecular Properties
| Compound Name | 9-[(2-methoxyphenyl)methyl]-3-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-1-oxa-9-azaspiro[4.5]dec-3-ene;hydrochloride |
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| PubChem CID | 18782709 |
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| Molecular Formula | C25H27ClF3N5O3 |
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| Molecular Weight | 537.97 g/mol |
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| Exact Mass | 537.18 |
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| IUPAC Name | 9-[(2-methoxyphenyl)methyl]-3-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-1-oxa-9-azaspiro[4.5]dec-3-ene;hydrochloride |
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| SMILES | COc1ccccc1CN1CCCC2(C=C(c3cc(-n4nnnc4C(F)(F)F)ccc3OC)CO2)C1.Cl |
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| InChI | InChI=1S/C25H26F3N5O3.ClH/c1-34-21-7-4-3-6-17(21)14-32-11-5-10-24(16-32)13-18(15-36-24)20-12-19(8-9-22(20)35-2)33-23(25(26,27)28)29-30-31-33;/h3-4,6-9,12-13H,5,10-11,14-16H2,1-2H3;1H |
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| InChIKey | WGVOAKRNMUDWHR-UHFFFAOYSA-N |
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| XLogP | 4.57 |
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| TPSA | 74.53 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 537.97 |
| LogP ≤ 5 | 4.57 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 9-[(2-methoxyphenyl)methyl]-3-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-1-oxa-9-azaspiro[4.5]dec-3-ene;hydrochloride with MolForge
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Frequently Asked Questions
What is the IUPAC name of 9-[(2-methoxyphenyl)methyl]-3-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-1-oxa-9-azaspiro[4.5]dec-3-ene;hydrochloride?
The IUPAC name of 9-[(2-methoxyphenyl)methyl]-3-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-1-oxa-9-azaspiro[4.5]dec-3-ene;hydrochloride (CID 18782709) is 9-[(2-methoxyphenyl)methyl]-3-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-1-oxa-9-azaspiro[4.5]dec-3-ene;hydrochloride.
What is the SMILES notation for 9-[(2-methoxyphenyl)methyl]-3-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-1-oxa-9-azaspiro[4.5]dec-3-ene;hydrochloride?
The canonical SMILES for 9-[(2-methoxyphenyl)methyl]-3-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-1-oxa-9-azaspiro[4.5]dec-3-ene;hydrochloride is COc1ccccc1CN1CCCC2(C=C(c3cc(-n4nnnc4C(F)(F)F)ccc3OC)CO2)C1.Cl.
What is the InChIKey of 9-[(2-methoxyphenyl)methyl]-3-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-1-oxa-9-azaspiro[4.5]dec-3-ene;hydrochloride?
The InChIKey is WGVOAKRNMUDWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O3.ClH/c1-34-21-7-4-3-6-17(21)14-32-11-5-10-24(16-32)13-18(15-36-24)20-12-19(8-9-22(20)35-2)33-23(25(26,27)28)29-30-31-33;/h3-4,6-9,12-13H,5,10-11,14-16H2,1-2H3;1H.
What are the key properties of 9-[(2-methoxyphenyl)methyl]-3-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-1-oxa-9-azaspiro[4.5]dec-3-ene;hydrochloride?
9-[(2-methoxyphenyl)methyl]-3-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-1-oxa-9-azaspiro[4.5]dec-3-ene;hydrochloride has a molecular weight of 537.97 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-methoxyphenyl)methyl]-3-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-1-oxa-9-azaspiro[4.5]dec-3-ene;hydrochloride is sourced from PubChem (CID 18782709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).