3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;methane;2-methoxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(9-methyl-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-(trifluoromethyl)phenol;4-(4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaen-11-yl)phenol
C107H105F4N15O6 — CID 163693645
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;methane;2-methoxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(9-methyl-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-(trifluoromethyl)phenol;4-(4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaen-11-yl)phenol
SMILESC.C.C.C.C.CC1CCc2c(c(-c3ccc(O)cc3)nc3ccc4[nH]ncc4c23)C1.COc1cc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)ccc1O.Oc1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCC3)cc1.Oc1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)c(F)c1.Oc1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)cc1C(F)(F)F
InChIInChI=1S/C21H16F3N3O.C21H19N3O2.C21H19N3O.C20H16FN3O.C19H15N3O.5CH4/c22-21(23,24)15-9-11(5-8-18(15)28)20-13-4-2-1-3-12(13)19-14-10-25-27-16(14)6-7-17(19)26-20;1-26-19-10-12(6-9-18(19)25)21-14-5-3-2-4-13(14)20-15-11-22-24-16(15)7-8-17(20)23-21;1-12-2-7-15-16(10-12)21(13-3-5-14(25)6-4-13)23-19-9-8-18-17(20(15)19)11-22-24-18;21-16-9-11(25)5-6-14(16)20-13-4-2-1-3-12(13)19-15-10-22-24-17(15)7-8-18(19)23-20;23-12-6-4-11(5-7-12)19-14-3-1-2-13(14)18-15-10-20-22-16(15)8-9-17(18)21-19;;;;;/h5-10,28H,1-4H2,(H,25,27);6-11,25H,2-5H2,1H3,(H,22,24);3-6,8-9,11-12,25H,2,7,10H2,1H3,(H,22,24);5-10,25H,1-4H2,(H,22,24);4-10,23H,1-3H2,(H,20,22);5*1H4
InChIKeyJVCGUZPBVUTQDQ-UHFFFAOYSA-N
MW1773.11 g/mol
LogP26.02
Rot. Bonds6
About 3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;methane;2-methoxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(9-methyl-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-(trifluoromethyl)phenol;4-(4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaen-11-yl)phenol
3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;methane;2-methoxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(9-methyl-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-(trifluoromethyl)phenol;4-(4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaen-11-yl)phenol (PubChem CID 163693645) has the molecular formula C107H105F4N15O6 and a molecular weight of 1773.11 g/mol. Its IUPAC name is 3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;methane;2-methoxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(9-methyl-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-(trifluoromethyl)phenol;4-(4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaen-11-yl)phenol.
Molecular Properties
| Compound Name | 3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;methane;2-methoxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(9-methyl-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-(trifluoromethyl)phenol;4-(4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaen-11-yl)phenol |
|---|---|
| PubChem CID | 163693645 |
| Molecular Formula | C107H105F4N15O6 |
| Molecular Weight | 1773.11 g/mol |
| Exact Mass | 1771.83 |
| IUPAC Name | 3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;methane;2-methoxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(9-methyl-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-(trifluoromethyl)phenol;4-(4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaen-11-yl)phenol |
| SMILES | C.C.C.C.C.CC1CCc2c(c(-c3ccc(O)cc3)nc3ccc4[nH]ncc4c23)C1.COc1cc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)ccc1O.Oc1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCC3)cc1.Oc1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)c(F)c1.Oc1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)cc1C(F)(F)F |
| InChI | InChI=1S/C21H16F3N3O.C21H19N3O2.C21H19N3O.C20H16FN3O.C19H15N3O.5CH4/c22-21(23,24)15-9-11(5-8-18(15)28)20-13-4-2-1-3-12(13)19-14-10-25-27-16(14)6-7-17(19)26-20;1-26-19-10-12(6-9-18(19)25)21-14-5-3-2-4-13(14)20-15-11-22-24-16(15)7-8-17(20)23-21;1-12-2-7-15-16(10-12)21(13-3-5-14(25)6-4-13)23-19-9-8-18-17(20(15)19)11-22-24-18;21-16-9-11(25)5-6-14(16)20-13-4-2-1-3-12(13)19-15-10-22-24-17(15)7-8-18(19)23-20;23-12-6-4-11(5-7-12)19-14-3-1-2-13(14)18-15-10-20-22-16(15)8-9-17(18)21-19;;;;;/h5-10,28H,1-4H2,(H,25,27);6-11,25H,2-5H2,1H3,(H,22,24);3-6,8-9,11-12,25H,2,7,10H2,1H3,(H,22,24);5-10,25H,1-4H2,(H,22,24);4-10,23H,1-3H2,(H,20,22);5*1H4 |
| InChIKey | JVCGUZPBVUTQDQ-UHFFFAOYSA-N |
| XLogP | 26.02 |
| TPSA | 318.23 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 132 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1773.11 |
| LogP ≤ 5 | 26.02 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 16 |
Frequently Asked Questions
What is the IUPAC name of 3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;methane;2-methoxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(9-methyl-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-(trifluoromethyl)phenol;4-(4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaen-11-yl)phenol?
The IUPAC name of 3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;methane;2-methoxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(9-methyl-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-(trifluoromethyl)phenol;4-(4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaen-11-yl)phenol (CID 163693645) is 3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;methane;2-methoxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(9-methyl-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-(trifluoromethyl)phenol;4-(4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaen-11-yl)phenol.
What is the SMILES notation for 3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;methane;2-methoxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(9-methyl-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-(trifluoromethyl)phenol;4-(4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaen-11-yl)phenol?
The canonical SMILES for 3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;methane;2-methoxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(9-methyl-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-(trifluoromethyl)phenol;4-(4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaen-11-yl)phenol is C.C.C.C.C.CC1CCc2c(c(-c3ccc(O)cc3)nc3ccc4[nH]ncc4c23)C1.COc1cc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)ccc1O.Oc1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCC3)cc1.Oc1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)c(F)c1.Oc1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)cc1C(F)(F)F.
What is the InChIKey of 3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;methane;2-methoxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(9-methyl-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-(trifluoromethyl)phenol;4-(4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaen-11-yl)phenol?
The InChIKey is JVCGUZPBVUTQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O.C21H19N3O2.C21H19N3O.C20H16FN3O.C19H15N3O.5CH4/c22-21(23,24)15-9-11(5-8-18(15)28)20-13-4-2-1-3-12(13)19-14-10-25-27-16(14)6-7-17(19)26-20;1-26-19-10-12(6-9-18(19)25)21-14-5-3-2-4-13(14)20-15-11-22-24-16(15)7-8-17(20)23-21;1-12-2-7-15-16(10-12)21(13-3-5-14(25)6-4-13)23-19-9-8-18-17(20(15)19)11-22-24-18;21-16-9-11(25)5-6-14(16)20-13-4-2-1-3-12(13)19-15-10-22-24-17(15)7-8-18(19)23-20;23-12-6-4-11(5-7-12)19-14-3-1-2-13(14)18-15-10-20-22-16(15)8-9-17(18)21-19;;;;;/h5-10,28H,1-4H2,(H,25,27);6-11,25H,2-5H2,1H3,(H,22,24);3-6,8-9,11-12,25H,2,7,10H2,1H3,(H,22,24);5-10,25H,1-4H2,(H,22,24);4-10,23H,1-3H2,(H,20,22);5*1H4.
What are the key properties of 3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;methane;2-methoxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(9-methyl-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-(trifluoromethyl)phenol;4-(4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaen-11-yl)phenol?
3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;methane;2-methoxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(9-methyl-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-(trifluoromethyl)phenol;4-(4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaen-11-yl)phenol has a molecular weight of 1773.11 g/mol, XLogP of 26.02, 6 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;methane;2-methoxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(9-methyl-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-(trifluoromethyl)phenol;4-(4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaen-11-yl)phenol is sourced from PubChem (CID 163693645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 163693645 — identifiers, structure, computed properties (public domain)
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