About 1-[5-but-1-en-2-yl-1-(oxan-4-yl)indazol-3-yl]-7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline
1-[5-but-1-en-2-yl-1-(oxan-4-yl)indazol-3-yl]-7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline (PubChem CID 145408795) has the molecular formula C30H33F2N5O
and a molecular weight of 517.62 g/mol. Its IUPAC name is 1-[5-but-1-en-2-yl-1-(oxan-4-yl)indazol-3-yl]-7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline.
Molecular Properties
| Compound Name | 1-[5-but-1-en-2-yl-1-(oxan-4-yl)indazol-3-yl]-7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline |
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| PubChem CID | 145408795 |
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| Molecular Formula | C30H33F2N5O |
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| Molecular Weight | 517.62 g/mol |
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| Exact Mass | 517.27 |
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| IUPAC Name | 1-[5-but-1-en-2-yl-1-(oxan-4-yl)indazol-3-yl]-7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline |
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| SMILES | C=C(CC)c1ccc2c(c1)c(N1CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc31)nn2C1CCOCC1 |
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| InChI | InChI=1S/C30H33F2N5O/c1-4-19(2)20-7-8-27-26(14-20)30(34-37(27)23-9-12-38-13-10-23)36-11-5-6-21-15-24(22-17-33-35(3)18-22)25(29(31)32)16-28(21)36/h7-8,14-18,23,29H,2,4-6,9-13H2,1,3H3 |
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| InChIKey | HZVFBSMSRWDTBO-UHFFFAOYSA-N |
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| XLogP | 7.23 |
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| TPSA | 48.11 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 517.62 |
| LogP ≤ 5 | 7.23 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 1-[5-but-1-en-2-yl-1-(oxan-4-yl)indazol-3-yl]-7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[5-but-1-en-2-yl-1-(oxan-4-yl)indazol-3-yl]-7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline?
The IUPAC name of 1-[5-but-1-en-2-yl-1-(oxan-4-yl)indazol-3-yl]-7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline (CID 145408795) is 1-[5-but-1-en-2-yl-1-(oxan-4-yl)indazol-3-yl]-7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 1-[5-but-1-en-2-yl-1-(oxan-4-yl)indazol-3-yl]-7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline?
The canonical SMILES for 1-[5-but-1-en-2-yl-1-(oxan-4-yl)indazol-3-yl]-7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline is C=C(CC)c1ccc2c(c1)c(N1CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc31)nn2C1CCOCC1.
What is the InChIKey of 1-[5-but-1-en-2-yl-1-(oxan-4-yl)indazol-3-yl]-7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline?
The InChIKey is HZVFBSMSRWDTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N5O/c1-4-19(2)20-7-8-27-26(14-20)30(34-37(27)23-9-12-38-13-10-23)36-11-5-6-21-15-24(22-17-33-35(3)18-22)25(29(31)32)16-28(21)36/h7-8,14-18,23,29H,2,4-6,9-13H2,1,3H3.
What are the key properties of 1-[5-but-1-en-2-yl-1-(oxan-4-yl)indazol-3-yl]-7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline?
1-[5-but-1-en-2-yl-1-(oxan-4-yl)indazol-3-yl]-7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline has a molecular weight of 517.62 g/mol, XLogP of 7.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-but-1-en-2-yl-1-(oxan-4-yl)indazol-3-yl]-7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 145408795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).