6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-4aH-quinazolin-4-one;ethyl 5,5-difluoro-2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]cyclohexene-1-carboxylate;ethyl 4-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-5-carboxylate;ethyl 5-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-4-carboxylate;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]cyclohexene-1-carboxylic acid;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,4-dimethylcyclohexene-1-carboxylate
C100H98F4N28O18 — CID 162292114
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-4aH-quinazolin-4-one;ethyl 5,5-difluoro-2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]cyclohexene-1-carboxylate;ethyl 4-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-5-carboxylate;ethyl 5-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-4-carboxylate;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]cyclohexene-1-carboxylic acid;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,4-dimethylcyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(CC(=O)c2ccc(-n3ccnc3)nn2)CCC(F)(F)C1.CCOC(=O)C1=C(CC(=O)c2ccc(-n3ccnc3)nn2)CCOC1.CCOC(=O)C1=C(CC(=O)c2ccc(-n3ccnc3)nn2)COCC1.COC(=O)C1=C(NC(=O)c2ccc(-n3ccnc3)nn2)CC(C)(C)CC1.O=C(O)C1=C(NC(=O)c2ccc(-n3ccnc3)nn2)CCCC1.O=C1N=C(c2ccc(-n3ccnc3)nn2)N=C2C=C(F)C(F)=CC12
InChIInChI=1S/C18H18F2N4O3.C18H21N5O3.2C17H18N4O4.C15H8F2N6O.C15H15N5O3/c1-2-27-17(26)13-10-18(19,20)6-5-12(13)9-15(25)14-3-4-16(23-22-14)24-8-7-21-11-24;1-18(2)7-6-12(17(25)26-3)14(10-18)20-16(24)13-4-5-15(22-21-13)23-9-8-19-11-23;1-2-25-17(23)13-5-8-24-10-12(13)9-15(22)14-3-4-16(20-19-14)21-7-6-18-11-21;1-2-25-17(23)13-10-24-8-5-12(13)9-15(22)14-3-4-16(20-19-14)21-7-6-18-11-21;16-9-5-8-12(6-10(9)17)19-14(20-15(8)24)11-1-2-13(22-21-11)23-4-3-18-7-23;21-14(17-11-4-2-1-3-10(11)15(22)23)12-5-6-13(19-18-12)20-8-7-16-9-20/h3-4,7-8,11H,2,5-6,9-10H2,1H3;4-5,8-9,11H,6-7,10H2,1-3H3,(H,20,24);2*3-4,6-7,11H,2,5,8-10H2,1H3;1-8H;5-9H,1-4H2,(H,17,21)(H,22,23)
InChIKeyGAJHVMDPWGYXOJ-UHFFFAOYSA-N
MW2056.05 g/mol
LogP11.01
Rot. Bonds28
About 6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-4aH-quinazolin-4-one;ethyl 5,5-difluoro-2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]cyclohexene-1-carboxylate;ethyl 4-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-5-carboxylate;ethyl 5-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-4-carboxylate;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]cyclohexene-1-carboxylic acid;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,4-dimethylcyclohexene-1-carboxylate
6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-4aH-quinazolin-4-one;ethyl 5,5-difluoro-2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]cyclohexene-1-carboxylate;ethyl 4-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-5-carboxylate;ethyl 5-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-4-carboxylate;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]cyclohexene-1-carboxylic acid;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,4-dimethylcyclohexene-1-carboxylate (PubChem CID 162292114) has the molecular formula C100H98F4N28O18 and a molecular weight of 2056.05 g/mol. Its IUPAC name is 6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-4aH-quinazolin-4-one;ethyl 5,5-difluoro-2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]cyclohexene-1-carboxylate;ethyl 4-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-5-carboxylate;ethyl 5-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-4-carboxylate;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]cyclohexene-1-carboxylic acid;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,4-dimethylcyclohexene-1-carboxylate.
Molecular Properties
| Compound Name | 6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-4aH-quinazolin-4-one;ethyl 5,5-difluoro-2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]cyclohexene-1-carboxylate;ethyl 4-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-5-carboxylate;ethyl 5-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-4-carboxylate;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]cyclohexene-1-carboxylic acid;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,4-dimethylcyclohexene-1-carboxylate |
|---|---|
| PubChem CID | 162292114 |
| Molecular Formula | C100H98F4N28O18 |
| Molecular Weight | 2056.05 g/mol |
| Exact Mass | 2054.76 |
| IUPAC Name | 6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-4aH-quinazolin-4-one;ethyl 5,5-difluoro-2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]cyclohexene-1-carboxylate;ethyl 4-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-5-carboxylate;ethyl 5-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-4-carboxylate;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]cyclohexene-1-carboxylic acid;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,4-dimethylcyclohexene-1-carboxylate |
| SMILES | CCOC(=O)C1=C(CC(=O)c2ccc(-n3ccnc3)nn2)CCC(F)(F)C1.CCOC(=O)C1=C(CC(=O)c2ccc(-n3ccnc3)nn2)CCOC1.CCOC(=O)C1=C(CC(=O)c2ccc(-n3ccnc3)nn2)COCC1.COC(=O)C1=C(NC(=O)c2ccc(-n3ccnc3)nn2)CC(C)(C)CC1.O=C(O)C1=C(NC(=O)c2ccc(-n3ccnc3)nn2)CCCC1.O=C1N=C(c2ccc(-n3ccnc3)nn2)N=C2C=C(F)C(F)=CC12 |
| InChI | InChI=1S/C18H18F2N4O3.C18H21N5O3.2C17H18N4O4.C15H8F2N6O.C15H15N5O3/c1-2-27-17(26)13-10-18(19,20)6-5-12(13)9-15(25)14-3-4-16(23-22-14)24-8-7-21-11-24;1-18(2)7-6-12(17(25)26-3)14(10-18)20-16(24)13-4-5-15(22-21-13)23-9-8-19-11-23;1-2-25-17(23)13-5-8-24-10-12(13)9-15(22)14-3-4-16(20-19-14)21-7-6-18-11-21;1-2-25-17(23)13-10-24-8-5-12(13)9-15(22)14-3-4-16(20-19-14)21-7-6-18-11-21;16-9-5-8-12(6-10(9)17)19-14(20-15(8)24)11-1-2-13(22-21-11)23-4-3-18-7-23;21-14(17-11-4-2-1-3-10(11)15(22)23)12-5-6-13(19-18-12)20-8-7-16-9-20/h3-4,7-8,11H,2,5-6,9-10H2,1H3;4-5,8-9,11H,6-7,10H2,1-3H3,(H,20,24);2*3-4,6-7,11H,2,5,8-10H2,1H3;1-8H;5-9H,1-4H2,(H,17,21)(H,22,23) |
| InChIKey | GAJHVMDPWGYXOJ-UHFFFAOYSA-N |
| XLogP | 11.01 |
| TPSA | 573.76 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 42 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 150 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2056.05 |
| LogP ≤ 5 | 11.01 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 42 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-4aH-quinazolin-4-one;ethyl 5,5-difluoro-2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]cyclohexene-1-carboxylate;ethyl 4-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-5-carboxylate;ethyl 5-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-4-carboxylate;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]cyclohexene-1-carboxylic acid;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,4-dimethylcyclohexene-1-carboxylate?
The IUPAC name of 6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-4aH-quinazolin-4-one;ethyl 5,5-difluoro-2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]cyclohexene-1-carboxylate;ethyl 4-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-5-carboxylate;ethyl 5-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-4-carboxylate;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]cyclohexene-1-carboxylic acid;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,4-dimethylcyclohexene-1-carboxylate (CID 162292114) is 6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-4aH-quinazolin-4-one;ethyl 5,5-difluoro-2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]cyclohexene-1-carboxylate;ethyl 4-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-5-carboxylate;ethyl 5-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-4-carboxylate;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]cyclohexene-1-carboxylic acid;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,4-dimethylcyclohexene-1-carboxylate.
What is the SMILES notation for 6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-4aH-quinazolin-4-one;ethyl 5,5-difluoro-2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]cyclohexene-1-carboxylate;ethyl 4-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-5-carboxylate;ethyl 5-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-4-carboxylate;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]cyclohexene-1-carboxylic acid;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,4-dimethylcyclohexene-1-carboxylate?
The canonical SMILES for 6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-4aH-quinazolin-4-one;ethyl 5,5-difluoro-2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]cyclohexene-1-carboxylate;ethyl 4-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-5-carboxylate;ethyl 5-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-4-carboxylate;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]cyclohexene-1-carboxylic acid;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,4-dimethylcyclohexene-1-carboxylate is CCOC(=O)C1=C(CC(=O)c2ccc(-n3ccnc3)nn2)CCC(F)(F)C1.CCOC(=O)C1=C(CC(=O)c2ccc(-n3ccnc3)nn2)CCOC1.CCOC(=O)C1=C(CC(=O)c2ccc(-n3ccnc3)nn2)COCC1.COC(=O)C1=C(NC(=O)c2ccc(-n3ccnc3)nn2)CC(C)(C)CC1.O=C(O)C1=C(NC(=O)c2ccc(-n3ccnc3)nn2)CCCC1.O=C1N=C(c2ccc(-n3ccnc3)nn2)N=C2C=C(F)C(F)=CC12.
What is the InChIKey of 6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-4aH-quinazolin-4-one;ethyl 5,5-difluoro-2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]cyclohexene-1-carboxylate;ethyl 4-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-5-carboxylate;ethyl 5-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-4-carboxylate;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]cyclohexene-1-carboxylic acid;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,4-dimethylcyclohexene-1-carboxylate?
The InChIKey is GAJHVMDPWGYXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4O3.C18H21N5O3.2C17H18N4O4.C15H8F2N6O.C15H15N5O3/c1-2-27-17(26)13-10-18(19,20)6-5-12(13)9-15(25)14-3-4-16(23-22-14)24-8-7-21-11-24;1-18(2)7-6-12(17(25)26-3)14(10-18)20-16(24)13-4-5-15(22-21-13)23-9-8-19-11-23;1-2-25-17(23)13-5-8-24-10-12(13)9-15(22)14-3-4-16(20-19-14)21-7-6-18-11-21;1-2-25-17(23)13-10-24-8-5-12(13)9-15(22)14-3-4-16(20-19-14)21-7-6-18-11-21;16-9-5-8-12(6-10(9)17)19-14(20-15(8)24)11-1-2-13(22-21-11)23-4-3-18-7-23;21-14(17-11-4-2-1-3-10(11)15(22)23)12-5-6-13(19-18-12)20-8-7-16-9-20/h3-4,7-8,11H,2,5-6,9-10H2,1H3;4-5,8-9,11H,6-7,10H2,1-3H3,(H,20,24);2*3-4,6-7,11H,2,5,8-10H2,1H3;1-8H;5-9H,1-4H2,(H,17,21)(H,22,23).
What are the key properties of 6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-4aH-quinazolin-4-one;ethyl 5,5-difluoro-2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]cyclohexene-1-carboxylate;ethyl 4-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-5-carboxylate;ethyl 5-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-4-carboxylate;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]cyclohexene-1-carboxylic acid;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,4-dimethylcyclohexene-1-carboxylate?
6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-4aH-quinazolin-4-one;ethyl 5,5-difluoro-2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]cyclohexene-1-carboxylate;ethyl 4-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-5-carboxylate;ethyl 5-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-4-carboxylate;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]cyclohexene-1-carboxylic acid;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,4-dimethylcyclohexene-1-carboxylate has a molecular weight of 2056.05 g/mol, XLogP of 11.01, 28 rotatable bonds, 3 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-4aH-quinazolin-4-one;ethyl 5,5-difluoro-2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]cyclohexene-1-carboxylate;ethyl 4-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-5-carboxylate;ethyl 5-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-4-carboxylate;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]cyclohexene-1-carboxylic acid;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,4-dimethylcyclohexene-1-carboxylate is sourced from PubChem (CID 162292114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 162292114 — identifiers, structure, computed properties (public domain)
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