6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]phthalazin-1-one
C35H34FN7O5 — CID 123286825
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]phthalazin-1-one
SMILESCc1c(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)n[nH]c(=O)c1Nc1ccc(C(=O)N2CC3(COC3)C2)cn1
InChIInChI=1S/C35H34FN7O5/c1-19-29(40-41-31(45)30(19)39-27-9-8-20(12-37-27)32(46)42-15-35(16-42)17-48-18-35)23-6-5-7-26(24(23)14-44)43-33(47)28-21(13-38-43)10-22(11-25(28)36)34(2,3)4/h5-13,44H,14-18H2,1-4H3,(H,41,45)(H,37,39,40)
InChIKeyKNUGCACLGMPPKS-UHFFFAOYSA-N
MW651.70 g/mol
LogP3.98
Rot. Bonds6
About 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]phthalazin-1-one
6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]phthalazin-1-one (PubChem CID 123286825) has the molecular formula C35H34FN7O5 and a molecular weight of 651.70 g/mol. Its IUPAC name is 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]phthalazin-1-one.
Molecular Properties
| Compound Name | 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]phthalazin-1-one |
|---|---|
| PubChem CID | 123286825 |
| Molecular Formula | C35H34FN7O5 |
| Molecular Weight | 651.70 g/mol |
| Exact Mass | 651.26 |
| IUPAC Name | 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]phthalazin-1-one |
| SMILES | Cc1c(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)n[nH]c(=O)c1Nc1ccc(C(=O)N2CC3(COC3)C2)cn1 |
| InChI | InChI=1S/C35H34FN7O5/c1-19-29(40-41-31(45)30(19)39-27-9-8-20(12-37-27)32(46)42-15-35(16-42)17-48-18-35)23-6-5-7-26(24(23)14-44)43-33(47)28-21(13-38-43)10-22(11-25(28)36)34(2,3)4/h5-13,44H,14-18H2,1-4H3,(H,41,45)(H,37,39,40) |
| InChIKey | KNUGCACLGMPPKS-UHFFFAOYSA-N |
| XLogP | 3.98 |
| TPSA | 155.33 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 48 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 651.70 |
| LogP ≤ 5 | 3.98 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
Frequently Asked Questions
What is the IUPAC name of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]phthalazin-1-one?
The IUPAC name of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]phthalazin-1-one (CID 123286825) is 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]phthalazin-1-one.
What is the SMILES notation for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]phthalazin-1-one?
The canonical SMILES for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]phthalazin-1-one is Cc1c(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)n[nH]c(=O)c1Nc1ccc(C(=O)N2CC3(COC3)C2)cn1.
What is the InChIKey of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]phthalazin-1-one?
The InChIKey is KNUGCACLGMPPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN7O5/c1-19-29(40-41-31(45)30(19)39-27-9-8-20(12-37-27)32(46)42-15-35(16-42)17-48-18-35)23-6-5-7-26(24(23)14-44)43-33(47)28-21(13-38-43)10-22(11-25(28)36)34(2,3)4/h5-13,44H,14-18H2,1-4H3,(H,41,45)(H,37,39,40).
What are the key properties of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]phthalazin-1-one?
6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]phthalazin-1-one has a molecular weight of 651.70 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]phthalazin-1-one is sourced from PubChem (CID 123286825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 123286825 — identifiers, structure, computed properties (public domain)
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