About 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(5-methyl-1H-indazol-4-yl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(5-methyl-1H-indazol-4-yl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 137297867) has the molecular formula C29H24ClFN6O2
and a molecular weight of 543.00 g/mol. Its IUPAC name is 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(5-methyl-1H-indazol-4-yl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one.
Molecular Properties
| Compound Name | 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(5-methyl-1H-indazol-4-yl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one |
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| PubChem CID | 137297867 |
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| Molecular Formula | C29H24ClFN6O2 |
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| Molecular Weight | 543.00 g/mol |
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| Exact Mass | 542.16 |
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| IUPAC Name | 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(5-methyl-1H-indazol-4-yl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one |
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| SMILES | C=CC(=O)N1CCN(c2nnc(-c3c(C)ccc4[nH]ncc34)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1 |
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| InChI | InChI=1S/C29H24ClFN6O2/c1-3-25(39)36-9-11-37(12-10-36)29-18-14-21(30)19(27-22(31)5-4-6-24(27)38)13-17(18)28(34-35-29)26-16(2)7-8-23-20(26)15-32-33-23/h3-8,13-15,38H,1,9-12H2,2H3,(H,32,33) |
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| InChIKey | LGSQOQCJYHXYKG-UHFFFAOYSA-N |
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| XLogP | 5.48 |
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| TPSA | 98.24 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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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 | 543.00 |
| LogP ≤ 5 | 5.48 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(5-methyl-1H-indazol-4-yl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(5-methyl-1H-indazol-4-yl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(5-methyl-1H-indazol-4-yl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one (CID 137297867) is 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(5-methyl-1H-indazol-4-yl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(5-methyl-1H-indazol-4-yl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(5-methyl-1H-indazol-4-yl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nnc(-c3c(C)ccc4[nH]ncc34)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(5-methyl-1H-indazol-4-yl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is LGSQOQCJYHXYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClFN6O2/c1-3-25(39)36-9-11-37(12-10-36)29-18-14-21(30)19(27-22(31)5-4-6-24(27)38)13-17(18)28(34-35-29)26-16(2)7-8-23-20(26)15-32-33-23/h3-8,13-15,38H,1,9-12H2,2H3,(H,32,33).
What are the key properties of 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(5-methyl-1H-indazol-4-yl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(5-methyl-1H-indazol-4-yl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 543.00 g/mol, XLogP of 5.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(5-methyl-1H-indazol-4-yl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 137297867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).