About 2-[1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfanyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzoxazole
2-[1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfanyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzoxazole (PubChem CID 168961354) has the molecular formula C29H24FN7OS
and a molecular weight of 537.62 g/mol. Its IUPAC name is 2-[1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfanyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzoxazole.
Molecular Properties
| Compound Name | 2-[1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfanyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzoxazole |
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| PubChem CID | 168961354 |
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| Molecular Formula | C29H24FN7OS |
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| Molecular Weight | 537.62 g/mol |
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| Exact Mass | 537.17 |
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| IUPAC Name | 2-[1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfanyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzoxazole |
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| SMILES | Cc1cc2c(cnn2-c2ccc(F)cc2)cc1C12CN(Sc3cnn(C)n3)CC1C2c1nc2ccccc2o1 |
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| InChI | InChI=1S/C29H24FN7OS/c1-17-11-24-18(13-32-37(24)20-9-7-19(30)8-10-20)12-21(17)29-16-36(39-26-14-31-35(2)34-26)15-22(29)27(29)28-33-23-5-3-4-6-25(23)38-28/h3-14,22,27H,15-16H2,1-2H3 |
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| InChIKey | GWCHEQIQHZOWSI-UHFFFAOYSA-N |
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| XLogP | 5.42 |
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| TPSA | 77.80 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 537.62 |
| LogP ≤ 5 | 5.42 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'} |
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Analyze 2-[1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfanyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzoxazole with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfanyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzoxazole?
The IUPAC name of 2-[1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfanyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzoxazole (CID 168961354) is 2-[1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfanyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfanyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfanyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzoxazole is Cc1cc2c(cnn2-c2ccc(F)cc2)cc1C12CN(Sc3cnn(C)n3)CC1C2c1nc2ccccc2o1.
What is the InChIKey of 2-[1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfanyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzoxazole?
The InChIKey is GWCHEQIQHZOWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN7OS/c1-17-11-24-18(13-32-37(24)20-9-7-19(30)8-10-20)12-21(17)29-16-36(39-26-14-31-35(2)34-26)15-22(29)27(29)28-33-23-5-3-4-6-25(23)38-28/h3-14,22,27H,15-16H2,1-2H3.
What are the key properties of 2-[1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfanyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzoxazole?
2-[1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfanyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzoxazole has a molecular weight of 537.62 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfanyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzoxazole is sourced from PubChem (CID 168961354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).