About 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]-3-[5-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)phthalazin-1-yl]-6-methyl-3-pyridinyl]prop-2-en-1-one
1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]-3-[5-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)phthalazin-1-yl]-6-methyl-3-pyridinyl]prop-2-en-1-one (PubChem CID 137289394) has the molecular formula C56H44Cl2F2N10O4
and a molecular weight of 1029.94 g/mol. Its IUPAC name is 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]-3-[5-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)phthalazin-1-yl]-6-methyl-3-pyridinyl]prop-2-en-1-one.
Molecular Properties
| Compound Name | 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]-3-[5-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)phthalazin-1-yl]-6-methyl-3-pyridinyl]prop-2-en-1-one |
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| PubChem CID | 137289394 |
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| Molecular Formula | C56H44Cl2F2N10O4 |
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| Molecular Weight | 1029.94 g/mol |
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| Exact Mass | 1028.29 |
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| IUPAC Name | 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]-3-[5-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)phthalazin-1-yl]-6-methyl-3-pyridinyl]prop-2-en-1-one |
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| SMILES | C=CC(=O)N1CCN(c2nnc(-c3cc(C=CC(=O)N4CCN(c5nnc(-c6cccc7[nH]ccc67)c6cc(-c7c(O)cccc7F)c(Cl)cc56)CC4)cnc3C)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1 |
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| InChI | InChI=1S/C56H44Cl2F2N10O4/c1-3-49(73)67-17-21-69(22-18-67)56-39-29-43(58)41(52-45(60)9-6-12-48(52)72)27-37(39)54(64-66-56)35-25-32(30-62-31(35)2)13-14-50(74)68-19-23-70(24-20-68)55-38-28-42(57)40(51-44(59)8-5-11-47(51)71)26-36(38)53(63-65-55)34-7-4-10-46-33(34)15-16-61-46/h3-16,25-30,61,71-72H,1,17-24H2,2H3 |
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| InChIKey | QORSICSLSFCMLZ-UHFFFAOYSA-N |
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| XLogP | 10.62 |
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| TPSA | 167.80 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 74 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1029.94 |
| LogP ≤ 5 | 10.62 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 11 |
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-(1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]-3-[5-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)phthalazin-1-yl]-6-methyl-3-pyridinyl]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-(1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]-3-[5-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)phthalazin-1-yl]-6-methyl-3-pyridinyl]prop-2-en-1-one?
The IUPAC name of 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]-3-[5-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)phthalazin-1-yl]-6-methyl-3-pyridinyl]prop-2-en-1-one (CID 137289394) is 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]-3-[5-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)phthalazin-1-yl]-6-methyl-3-pyridinyl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]-3-[5-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)phthalazin-1-yl]-6-methyl-3-pyridinyl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]-3-[5-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)phthalazin-1-yl]-6-methyl-3-pyridinyl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nnc(-c3cc(C=CC(=O)N4CCN(c5nnc(-c6cccc7[nH]ccc67)c6cc(-c7c(O)cccc7F)c(Cl)cc56)CC4)cnc3C)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]-3-[5-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)phthalazin-1-yl]-6-methyl-3-pyridinyl]prop-2-en-1-one?
The InChIKey is QORSICSLSFCMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H44Cl2F2N10O4/c1-3-49(73)67-17-21-69(22-18-67)56-39-29-43(58)41(52-45(60)9-6-12-48(52)72)27-37(39)54(64-66-56)35-25-32(30-62-31(35)2)13-14-50(74)68-19-23-70(24-20-68)55-38-28-42(57)40(51-44(59)8-5-11-47(51)71)26-36(38)53(63-65-55)34-7-4-10-46-33(34)15-16-61-46/h3-16,25-30,61,71-72H,1,17-24H2,2H3.
What are the key properties of 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]-3-[5-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)phthalazin-1-yl]-6-methyl-3-pyridinyl]prop-2-en-1-one?
1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]-3-[5-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)phthalazin-1-yl]-6-methyl-3-pyridinyl]prop-2-en-1-one has a molecular weight of 1029.94 g/mol, XLogP of 10.62, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]-3-[5-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)phthalazin-1-yl]-6-methyl-3-pyridinyl]prop-2-en-1-one is sourced from PubChem (CID 137289394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).