2-fluoro-4-(1-methyl-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl)phenol;4-(3-oxa-8,13-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,6,9,11,13,15-hexaen-7-yl)phenol;N-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]acetamide;4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzonitrile;N-[4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenyl]acetamide
C107H90FN15O5 — CID 157085335
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-fluoro-4-(1-methyl-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl)phenol;4-(3-oxa-8,13-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,6,9,11,13,15-hexaen-7-yl)phenol;N-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]acetamide;4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzonitrile;N-[4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2[nH]c3ccc4nccc4c3c3c2CCCC3)cc1.CC(=O)Nc1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)cc1.Cc1[nH]nc2ccc3nc(-c4ccc(O)c(F)c4)c4c(c3c12)CCCC4.N#Cc1ccc(-c2[nH]c3ccc4nccc4c3c3c2CCCC3)cc1.Oc1ccc(-c2[nH]c3ccc4nccc4c3c3c2CCO3)cc1
InChIInChI=1S/C23H21N3O.C22H20N4O.C22H17N3.C21H18FN3O.C19H14N2O2/c1-14(27)25-16-8-6-15(7-9-16)23-18-5-3-2-4-17(18)22-19-12-13-24-20(19)10-11-21(22)26-23;1-13(27)24-15-8-6-14(7-9-15)22-17-5-3-2-4-16(17)21-18-12-23-26-19(18)10-11-20(21)25-22;23-13-14-5-7-15(8-6-14)22-17-4-2-1-3-16(17)21-18-11-12-24-19(18)9-10-20(21)25-22;1-11-19-17(25-24-11)8-7-16-20(19)13-4-2-3-5-14(13)21(23-16)12-6-9-18(26)15(22)10-12;22-12-3-1-11(2-4-12)18-14-8-10-23-19(14)17-13-7-9-20-15(13)5-6-16(17)21-18/h6-13,26H,2-5H2,1H3,(H,25,27);6-12H,2-5H2,1H3,(H,23,26)(H,24,27);5-12,25H,1-4H2;6-10,26H,2-5H2,1H3,(H,24,25);1-7,9,21-22H,8,10H2
InChIKeySWZMIRZNDNRPDJ-UHFFFAOYSA-N
MW1684.99 g/mol
LogP23.80
Rot. Bonds7
About 2-fluoro-4-(1-methyl-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl)phenol;4-(3-oxa-8,13-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,6,9,11,13,15-hexaen-7-yl)phenol;N-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]acetamide;4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzonitrile;N-[4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenyl]acetamide
2-fluoro-4-(1-methyl-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl)phenol;4-(3-oxa-8,13-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,6,9,11,13,15-hexaen-7-yl)phenol;N-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]acetamide;4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzonitrile;N-[4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenyl]acetamide (PubChem CID 157085335) has the molecular formula C107H90FN15O5 and a molecular weight of 1684.99 g/mol. Its IUPAC name is 2-fluoro-4-(1-methyl-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl)phenol;4-(3-oxa-8,13-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,6,9,11,13,15-hexaen-7-yl)phenol;N-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]acetamide;4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzonitrile;N-[4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenyl]acetamide.
Molecular Properties
| Compound Name | 2-fluoro-4-(1-methyl-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl)phenol;4-(3-oxa-8,13-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,6,9,11,13,15-hexaen-7-yl)phenol;N-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]acetamide;4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzonitrile;N-[4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenyl]acetamide |
|---|---|
| PubChem CID | 157085335 |
| Molecular Formula | C107H90FN15O5 |
| Molecular Weight | 1684.99 g/mol |
| Exact Mass | 1683.72 |
| IUPAC Name | 2-fluoro-4-(1-methyl-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl)phenol;4-(3-oxa-8,13-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,6,9,11,13,15-hexaen-7-yl)phenol;N-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]acetamide;4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzonitrile;N-[4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenyl]acetamide |
| SMILES | CC(=O)Nc1ccc(-c2[nH]c3ccc4nccc4c3c3c2CCCC3)cc1.CC(=O)Nc1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)cc1.Cc1[nH]nc2ccc3nc(-c4ccc(O)c(F)c4)c4c(c3c12)CCCC4.N#Cc1ccc(-c2[nH]c3ccc4nccc4c3c3c2CCCC3)cc1.Oc1ccc(-c2[nH]c3ccc4nccc4c3c3c2CCO3)cc1 |
| InChI | InChI=1S/C23H21N3O.C22H20N4O.C22H17N3.C21H18FN3O.C19H14N2O2/c1-14(27)25-16-8-6-15(7-9-16)23-18-5-3-2-4-17(18)22-19-12-13-24-20(19)10-11-21(22)26-23;1-13(27)24-15-8-6-14(7-9-15)22-17-5-3-2-4-16(17)21-18-12-23-26-19(18)10-11-20(21)25-22;23-13-14-5-7-15(8-6-14)22-17-4-2-1-3-16(17)21-18-11-12-24-19(18)9-10-20(21)25-22;1-11-19-17(25-24-11)8-7-16-20(19)13-4-2-3-5-14(13)21(23-16)12-6-9-18(26)15(22)10-12;22-12-3-1-11(2-4-12)18-14-8-10-23-19(14)17-13-7-9-20-15(13)5-6-16(17)21-18/h6-13,26H,2-5H2,1H3,(H,25,27);6-12H,2-5H2,1H3,(H,23,26)(H,24,27);5-12,25H,1-4H2;6-10,26H,2-5H2,1H3,(H,24,25);1-7,9,21-22H,8,10H2 |
| InChIKey | SWZMIRZNDNRPDJ-UHFFFAOYSA-N |
| XLogP | 23.80 |
| TPSA | 300.86 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 128 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1684.99 |
| LogP ≤ 5 | 23.80 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 13 |
Frequently Asked Questions
What is the IUPAC name of 2-fluoro-4-(1-methyl-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl)phenol;4-(3-oxa-8,13-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,6,9,11,13,15-hexaen-7-yl)phenol;N-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]acetamide;4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzonitrile;N-[4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenyl]acetamide?
The IUPAC name of 2-fluoro-4-(1-methyl-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl)phenol;4-(3-oxa-8,13-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,6,9,11,13,15-hexaen-7-yl)phenol;N-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]acetamide;4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzonitrile;N-[4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenyl]acetamide (CID 157085335) is 2-fluoro-4-(1-methyl-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl)phenol;4-(3-oxa-8,13-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,6,9,11,13,15-hexaen-7-yl)phenol;N-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]acetamide;4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzonitrile;N-[4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenyl]acetamide.
What is the SMILES notation for 2-fluoro-4-(1-methyl-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl)phenol;4-(3-oxa-8,13-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,6,9,11,13,15-hexaen-7-yl)phenol;N-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]acetamide;4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzonitrile;N-[4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenyl]acetamide?
The canonical SMILES for 2-fluoro-4-(1-methyl-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl)phenol;4-(3-oxa-8,13-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,6,9,11,13,15-hexaen-7-yl)phenol;N-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]acetamide;4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzonitrile;N-[4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenyl]acetamide is CC(=O)Nc1ccc(-c2[nH]c3ccc4nccc4c3c3c2CCCC3)cc1.CC(=O)Nc1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)cc1.Cc1[nH]nc2ccc3nc(-c4ccc(O)c(F)c4)c4c(c3c12)CCCC4.N#Cc1ccc(-c2[nH]c3ccc4nccc4c3c3c2CCCC3)cc1.Oc1ccc(-c2[nH]c3ccc4nccc4c3c3c2CCO3)cc1.
What is the InChIKey of 2-fluoro-4-(1-methyl-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl)phenol;4-(3-oxa-8,13-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,6,9,11,13,15-hexaen-7-yl)phenol;N-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]acetamide;4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzonitrile;N-[4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenyl]acetamide?
The InChIKey is SWZMIRZNDNRPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O.C22H20N4O.C22H17N3.C21H18FN3O.C19H14N2O2/c1-14(27)25-16-8-6-15(7-9-16)23-18-5-3-2-4-17(18)22-19-12-13-24-20(19)10-11-21(22)26-23;1-13(27)24-15-8-6-14(7-9-15)22-17-5-3-2-4-16(17)21-18-12-23-26-19(18)10-11-20(21)25-22;23-13-14-5-7-15(8-6-14)22-17-4-2-1-3-16(17)21-18-11-12-24-19(18)9-10-20(21)25-22;1-11-19-17(25-24-11)8-7-16-20(19)13-4-2-3-5-14(13)21(23-16)12-6-9-18(26)15(22)10-12;22-12-3-1-11(2-4-12)18-14-8-10-23-19(14)17-13-7-9-20-15(13)5-6-16(17)21-18/h6-13,26H,2-5H2,1H3,(H,25,27);6-12H,2-5H2,1H3,(H,23,26)(H,24,27);5-12,25H,1-4H2;6-10,26H,2-5H2,1H3,(H,24,25);1-7,9,21-22H,8,10H2.
What are the key properties of 2-fluoro-4-(1-methyl-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl)phenol;4-(3-oxa-8,13-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,6,9,11,13,15-hexaen-7-yl)phenol;N-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]acetamide;4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzonitrile;N-[4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenyl]acetamide?
2-fluoro-4-(1-methyl-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl)phenol;4-(3-oxa-8,13-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,6,9,11,13,15-hexaen-7-yl)phenol;N-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]acetamide;4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzonitrile;N-[4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenyl]acetamide has a molecular weight of 1684.99 g/mol, XLogP of 23.80, 7 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(1-methyl-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl)phenol;4-(3-oxa-8,13-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,6,9,11,13,15-hexaen-7-yl)phenol;N-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]acetamide;4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzonitrile;N-[4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenyl]acetamide is sourced from PubChem (CID 157085335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157085335 — identifiers, structure, computed properties (public domain)
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