About 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one
1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one (PubChem CID 157329200) has the molecular formula C35H37ClFN3O5
and a molecular weight of 634.15 g/mol. Its IUPAC name is 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one.
Molecular Properties
| Compound Name | 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one |
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| PubChem CID | 157329200 |
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| Molecular Formula | C35H37ClFN3O5 |
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| Molecular Weight | 634.15 g/mol |
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| Exact Mass | 633.24 |
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| IUPAC Name | 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one |
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| SMILES | COc1cc2c(Oc3ccc(CC(=O)Cc4cc(C)ccc4F)c(Cl)c3)ncnc2cc1OCCCN1CCC2(CC1)COC2 |
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| InChI | InChI=1S/C35H37ClFN3O5/c1-23-4-7-30(37)25(14-23)16-26(41)15-24-5-6-27(17-29(24)36)45-34-28-18-32(42-2)33(19-31(28)38-22-39-34)44-13-3-10-40-11-8-35(9-12-40)20-43-21-35/h4-7,14,17-19,22H,3,8-13,15-16,20-21H2,1-2H3 |
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| InChIKey | ADQLVQYILFWRRB-UHFFFAOYSA-N |
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| XLogP | 6.77 |
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| TPSA | 83.01 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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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 | 634.15 |
| LogP ≤ 5 | 6.77 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one?
The IUPAC name of 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one (CID 157329200) is 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one.
What is the SMILES notation for 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one?
The canonical SMILES for 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one is COc1cc2c(Oc3ccc(CC(=O)Cc4cc(C)ccc4F)c(Cl)c3)ncnc2cc1OCCCN1CCC2(CC1)COC2.
What is the InChIKey of 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one?
The InChIKey is ADQLVQYILFWRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37ClFN3O5/c1-23-4-7-30(37)25(14-23)16-26(41)15-24-5-6-27(17-29(24)36)45-34-28-18-32(42-2)33(19-31(28)38-22-39-34)44-13-3-10-40-11-8-35(9-12-40)20-43-21-35/h4-7,14,17-19,22H,3,8-13,15-16,20-21H2,1-2H3.
What are the key properties of 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one?
1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one has a molecular weight of 634.15 g/mol, XLogP of 6.77, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one is sourced from PubChem (CID 157329200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).