7-(3H-benzimidazol-5-yl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;4-(9,9-difluoro-3,8,10,11-tetrahydropyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(9,9-difluoro-6,8,10,11-tetrahydropyrrolo[3,2-a]phenanthridin-7-yl)phenol;ethyl 8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxylate;4-[9-(trifluoromethyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl]phenol

C101H82F7N15O5 — CID 162243737

IUPAC7-(3H-benzimidazol-5-yl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;4-(9,9-difluoro-3,8,10,11-tetrahydropyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(9,9-difluoro-6,8,10,11-tetrahydropyrrolo[3,2-a]phenanthridin-7-yl)phenol;ethyl 8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxylate;4-[9-(trifluoromethyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl]phenol
SMILESCCOC(=O)c1nc2ccc3[nH]ncc3c2c2c1CCCC2.Oc1ccc(-c2[nH]c3ccc4nccc4c3c3c2CC(F)(F)CC3)cc1.Oc1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CC(C(F)(F)F)CC3)cc1.Oc1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CC(F)(F)CC3)cc1.c1cc2c(ccc3[nH]c(-c4ccc5nc[nH]c5c4)c4c(c32)CCCC4)n1
InChIInChI=1S/C22H18N4.C21H16F3N3O.C21H16F2N2O.C20H15F2N3O.C17H17N3O2/c1-2-4-15-14(3-1)21-16-9-10-23-17(16)7-8-19(21)26-22(15)13-5-6-18-20(11-13)25-12-24-18;22-21(23,24)12-3-6-14-15(9-12)20(11-1-4-13(28)5-2-11)26-18-8-7-17-16(19(14)18)10-25-27-17;22-21(23)9-7-14-16(11-21)20(12-1-3-13(26)4-2-12)25-18-6-5-17-15(19(14)18)8-10-24-17;21-20(22)8-7-13-14(9-20)19(11-1-3-12(26)4-2-11)24-17-6-5-16-15(18(13)17)10-23-25-16;1-2-22-17(21)16-11-6-4-3-5-10(11)15-12-9-18-20-13(12)7-8-14(15)19-16/h5-12,26H,1-4H2,(H,24,25);1-2,4-5,7-8,10,12,28H,3,6,9H2,(H,25,27);1-6,8,10,25-26H,7,9,11H2;1-6,10,26H,7-9H2,(H,23,25);7-9H,2-6H2,1H3,(H,18,20)
InChIKeyWKXIMVZSYXOEBJ-UHFFFAOYSA-N
MW1718.85 g/mol
LogP23.28
Rot. Bonds6

About 7-(3H-benzimidazol-5-yl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;4-(9,9-difluoro-3,8,10,11-tetrahydropyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(9,9-difluoro-6,8,10,11-tetrahydropyrrolo[3,2-a]phenanthridin-7-yl)phenol;ethyl 8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxylate;4-[9-(trifluoromethyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl]phenol

7-(3H-benzimidazol-5-yl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;4-(9,9-difluoro-3,8,10,11-tetrahydropyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(9,9-difluoro-6,8,10,11-tetrahydropyrrolo[3,2-a]phenanthridin-7-yl)phenol;ethyl 8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxylate;4-[9-(trifluoromethyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl]phenol (PubChem CID 162243737) has the molecular formula C101H82F7N15O5 and a molecular weight of 1718.85 g/mol. Its IUPAC name is 7-(3H-benzimidazol-5-yl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;4-(9,9-difluoro-3,8,10,11-tetrahydropyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(9,9-difluoro-6,8,10,11-tetrahydropyrrolo[3,2-a]phenanthridin-7-yl)phenol;ethyl 8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxylate;4-[9-(trifluoromethyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl]phenol.

Molecular Properties

Compound Name7-(3H-benzimidazol-5-yl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;4-(9,9-difluoro-3,8,10,11-tetrahydropyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(9,9-difluoro-6,8,10,11-tetrahydropyrrolo[3,2-a]phenanthridin-7-yl)phenol;ethyl 8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxylate;4-[9-(trifluoromethyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl]phenol
PubChem CID162243737
Molecular FormulaC101H82F7N15O5
Molecular Weight1718.85 g/mol
Exact Mass1717.65
IUPAC Name7-(3H-benzimidazol-5-yl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;4-(9,9-difluoro-3,8,10,11-tetrahydropyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(9,9-difluoro-6,8,10,11-tetrahydropyrrolo[3,2-a]phenanthridin-7-yl)phenol;ethyl 8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxylate;4-[9-(trifluoromethyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl]phenol
SMILESCCOC(=O)c1nc2ccc3[nH]ncc3c2c2c1CCCC2.Oc1ccc(-c2[nH]c3ccc4nccc4c3c3c2CC(F)(F)CC3)cc1.Oc1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CC(C(F)(F)F)CC3)cc1.Oc1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CC(F)(F)CC3)cc1.c1cc2c(ccc3[nH]c(-c4ccc5nc[nH]c5c4)c4c(c32)CCCC4)n1
InChIInChI=1S/C22H18N4.C21H16F3N3O.C21H16F2N2O.C20H15F2N3O.C17H17N3O2/c1-2-4-15-14(3-1)21-16-9-10-23-17(16)7-8-19(21)26-22(15)13-5-6-18-20(11-13)25-12-24-18;22-21(23,24)12-3-6-14-15(9-12)20(11-1-4-13(28)5-2-11)26-18-8-7-17-16(19(14)18)10-25-27-17;22-21(23)9-7-14-16(11-21)20(12-1-3-13(26)4-2-12)25-18-6-5-17-15(19(14)18)8-10-24-17;21-20(22)8-7-13-14(9-20)19(11-1-3-12(26)4-2-11)24-17-6-5-16-15(18(13)17)10-23-25-16;1-2-22-17(21)16-11-6-4-3-5-10(11)15-12-9-18-20-13(12)7-8-14(15)19-16/h5-12,26H,1-4H2,(H,24,25);1-2,4-5,7-8,10,12,28H,3,6,9H2,(H,25,27);1-6,8,10,25-26H,7,9,11H2;1-6,10,26H,7-9H2,(H,23,25);7-9H,2-6H2,1H3,(H,18,20)
InChIKeyWKXIMVZSYXOEBJ-UHFFFAOYSA-N
XLogP23.28
TPSA297.74 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001718.85
LogP ≤ 523.28
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Analyze 7-(3H-benzimidazol-5-yl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;4-(9,9-difluoro-3,8,10,11-tetrahydropyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(9,9-difluoro-6,8,10,11-tetrahydropyrrolo[3,2-a]phenanthridin-7-yl)phenol;ethyl 8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxylate;4-[9-(trifluoromethyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl]phenol with MolForge

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Related Compounds

7-(3H-benzimidazol-5-yl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;4-(9,9-difluoro-3,8,10,11-tetrahydropyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(9,9-difluoro-6,8,10,11-tetrahydropyrrolo[3,2-a]phenanthridin-7-yl)phenol;4-[9-(trifluoromethyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl]phenol;4-[9-(trifluoromethyl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl]phenol
CID 158365867
CID 163529474
CID 163529474
1-[2-(5-isoquinolin-4-yl-1H-indazol-3-yl)-1H-benzimidazol-4-yl]-N,N-dimethylmethanamine;5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazole-3-carbaldehyde;1-[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]-N,N-dimethylmethanamine;[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methanol
CID 157505881
ethyl 8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxylate;4-[3-(2-hydroxyethyl)-8,9,10,11-tetrahydropyrazolo[4,5-a]phenanthridin-7-yl]phenol;4-(1-isocyano-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;4-(7,8,9,10-tetrahydrophenanthridin-6-yl)phenol;4-(6,7,8,9-tetrahydro-4H-pyrrolo[3,2-c]phenanthridin-5-yl)phenol
CID 160691775
4-tert-butyl-1H-benzimidazole;5-tert-butyl-2H-benzimidazole;6-tert-butyl-1,2-dimethylindole;5-tert-butyl-1H-indazole;1-tert-butylisoquinoline;3-tert-butylisoquinoline;5-tert-butylisoquinoline;4-tert-butyl-2H-isoquinolin-1-one;6-tert-butyl-2H-isoquinolin-1-one;7-tert-butyl-2H-isoquinolin-1-one;3-tert-butyl-7-methoxyquinoline;4-tert-butyl-1-methylindazole;4-tert-butyl-2-methylindazole;6-tert-butyl-2-methylindazole;7-tert-butyl-2-methylindazole;6-tert-butyl-2-methyl-1H-indene;8-tert-butylquinoline;methyl 6-tert-butyl-1H-indene-2-carboxylate
CID 162181520
7-(1,3-dimethylpyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;7-(1H-imidazol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;1-iodo-7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine;methyl 3-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1H-pyrrole-2-carboxylate;2-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)pyrazol-1-yl]ethanol
CID 163843872

Frequently Asked Questions

What is the IUPAC name of 7-(3H-benzimidazol-5-yl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;4-(9,9-difluoro-3,8,10,11-tetrahydropyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(9,9-difluoro-6,8,10,11-tetrahydropyrrolo[3,2-a]phenanthridin-7-yl)phenol;ethyl 8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxylate;4-[9-(trifluoromethyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl]phenol?
The IUPAC name of 7-(3H-benzimidazol-5-yl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;4-(9,9-difluoro-3,8,10,11-tetrahydropyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(9,9-difluoro-6,8,10,11-tetrahydropyrrolo[3,2-a]phenanthridin-7-yl)phenol;ethyl 8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxylate;4-[9-(trifluoromethyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl]phenol (CID 162243737) is 7-(3H-benzimidazol-5-yl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;4-(9,9-difluoro-3,8,10,11-tetrahydropyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(9,9-difluoro-6,8,10,11-tetrahydropyrrolo[3,2-a]phenanthridin-7-yl)phenol;ethyl 8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxylate;4-[9-(trifluoromethyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl]phenol.
What is the SMILES notation for 7-(3H-benzimidazol-5-yl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;4-(9,9-difluoro-3,8,10,11-tetrahydropyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(9,9-difluoro-6,8,10,11-tetrahydropyrrolo[3,2-a]phenanthridin-7-yl)phenol;ethyl 8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxylate;4-[9-(trifluoromethyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl]phenol?
The canonical SMILES for 7-(3H-benzimidazol-5-yl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;4-(9,9-difluoro-3,8,10,11-tetrahydropyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(9,9-difluoro-6,8,10,11-tetrahydropyrrolo[3,2-a]phenanthridin-7-yl)phenol;ethyl 8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxylate;4-[9-(trifluoromethyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl]phenol is CCOC(=O)c1nc2ccc3[nH]ncc3c2c2c1CCCC2.Oc1ccc(-c2[nH]c3ccc4nccc4c3c3c2CC(F)(F)CC3)cc1.Oc1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CC(C(F)(F)F)CC3)cc1.Oc1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CC(F)(F)CC3)cc1.c1cc2c(ccc3[nH]c(-c4ccc5nc[nH]c5c4)c4c(c32)CCCC4)n1.
What is the InChIKey of 7-(3H-benzimidazol-5-yl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;4-(9,9-difluoro-3,8,10,11-tetrahydropyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(9,9-difluoro-6,8,10,11-tetrahydropyrrolo[3,2-a]phenanthridin-7-yl)phenol;ethyl 8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxylate;4-[9-(trifluoromethyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl]phenol?
The InChIKey is WKXIMVZSYXOEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4.C21H16F3N3O.C21H16F2N2O.C20H15F2N3O.C17H17N3O2/c1-2-4-15-14(3-1)21-16-9-10-23-17(16)7-8-19(21)26-22(15)13-5-6-18-20(11-13)25-12-24-18;22-21(23,24)12-3-6-14-15(9-12)20(11-1-4-13(28)5-2-11)26-18-8-7-17-16(19(14)18)10-25-27-17;22-21(23)9-7-14-16(11-21)20(12-1-3-13(26)4-2-12)25-18-6-5-17-15(19(14)18)8-10-24-17;21-20(22)8-7-13-14(9-20)19(11-1-3-12(26)4-2-11)24-17-6-5-16-15(18(13)17)10-23-25-16;1-2-22-17(21)16-11-6-4-3-5-10(11)15-12-9-18-20-13(12)7-8-14(15)19-16/h5-12,26H,1-4H2,(H,24,25);1-2,4-5,7-8,10,12,28H,3,6,9H2,(H,25,27);1-6,8,10,25-26H,7,9,11H2;1-6,10,26H,7-9H2,(H,23,25);7-9H,2-6H2,1H3,(H,18,20).
What are the key properties of 7-(3H-benzimidazol-5-yl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;4-(9,9-difluoro-3,8,10,11-tetrahydropyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(9,9-difluoro-6,8,10,11-tetrahydropyrrolo[3,2-a]phenanthridin-7-yl)phenol;ethyl 8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxylate;4-[9-(trifluoromethyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl]phenol?
7-(3H-benzimidazol-5-yl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;4-(9,9-difluoro-3,8,10,11-tetrahydropyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(9,9-difluoro-6,8,10,11-tetrahydropyrrolo[3,2-a]phenanthridin-7-yl)phenol;ethyl 8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxylate;4-[9-(trifluoromethyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl]phenol has a molecular weight of 1718.85 g/mol, XLogP of 23.28, 6 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3H-benzimidazol-5-yl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;4-(9,9-difluoro-3,8,10,11-tetrahydropyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(9,9-difluoro-6,8,10,11-tetrahydropyrrolo[3,2-a]phenanthridin-7-yl)phenol;ethyl 8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxylate;4-[9-(trifluoromethyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl]phenol is sourced from PubChem (CID 162243737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).