2,3-difluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;2-fluoro-5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzonitrile;2-fluoro-5-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzonitrile;3-methoxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;2-[4-[6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-3H-inden-1-yl]piperazin-1-yl]ethanol

C113H96F4N18O4 — CID 161434675

About 2,3-difluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;2-fluoro-5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzonitrile;2-fluoro-5-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzonitrile;3-methoxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;2-[4-[6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-3H-inden-1-yl]piperazin-1-yl]ethanol

2,3-difluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;2-fluoro-5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzonitrile;2-fluoro-5-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzonitrile;3-methoxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;2-[4-[6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-3H-inden-1-yl]piperazin-1-yl]ethanol (PubChem CID 161434675) has the molecular formula C113H96F4N18O4 and a molecular weight of 1846.12 g/mol. Its IUPAC name is 2,3-difluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;2-fluoro-5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzonitrile;2-fluoro-5-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzonitrile;3-methoxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;2-[4-[6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-3H-inden-1-yl]piperazin-1-yl]ethanol.

Molecular Properties

• Compound Name: 2,3-difluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;2-fluoro-5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzonitrile;2-fluoro-5-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzonitrile;3-methoxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;2-[4-[6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-3H-inden-1-yl]piperazin-1-yl]ethanol
• PubChem CID: 161434675
• Molecular Formula: C113H96F4N18O4
• Molecular Weight: 1846.12 g/mol
• Exact Mass: 1844.78
• IUPAC Name: 2,3-difluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;2-fluoro-5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzonitrile;2-fluoro-5-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzonitrile;3-methoxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;2-[4-[6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-3H-inden-1-yl]piperazin-1-yl]ethanol
• SMILES: COc1cc(O)ccc1-c1nc2ccc3[nH]ncc3c2c2c1CCCC2.N#Cc1cc(-c2[nH]c3ccc4nccc4c3c3c2CCCC3)ccc1F.N#Cc1cc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)ccc1F.OCCN1CCN(C2=CCc3ccc(-c4nc5ccc6[nH]ncc6c5c5c4CCCC5)cc32)CC1.Oc1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)c(F)c1F
• InChI: InChI=1S/C29H31N5O.C22H16FN3.C21H15FN4.C21H19N3O2.C20H15F2N3O/c35-16-15-33-11-13-34(14-12-33)27-10-7-19-5-6-20(17-23(19)27)29-22-4-2-1-3-21(22)28-24-18-30-32-25(24)8-9-26(28)31-29;23-18-6-5-13(11-14(18)12-24)22-16-4-2-1-3-15(16)21-17-9-10-25-19(17)7-8-20(21)26-22;22-17-6-5-12(9-13(17)10-23)21-15-4-2-1-3-14(15)20-16-11-24-26-18(16)7-8-19(20)25-21;1-26-19-10-12(25)6-7-15(19)21-14-5-3-2-4-13(14)20-16-11-22-24-17(16)8-9-18(20)23-21;21-18-12(5-8-16(26)19(18)22)20-11-4-2-1-3-10(11)17-13-9-23-25-14(13)6-7-15(17)24-20/h5-6,8-10,17-18,35H,1-4,7,11-16H2,(H,30,32);5-11,26H,1-4H2;5-9,11H,1-4H2,(H,24,26);6-11,25H,2-5H2,1H3,(H,22,24);5-9,26H,1-4H2,(H,23,25)
• InChIKey: FUMSBCUZVKGDNB-UHFFFAOYSA-N
• XLogP: 23.12
• TPSA: 318.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1846.12
LogP ≤ 5	23.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;2-fluoro-5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzonitrile;2-fluoro-5-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzonitrile;3-methoxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;2-[4-[6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-3H-inden-1-yl]piperazin-1-yl]ethanol?

The IUPAC name of 2,3-difluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;2-fluoro-5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzonitrile;2-fluoro-5-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzonitrile;3-methoxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;2-[4-[6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-3H-inden-1-yl]piperazin-1-yl]ethanol (CID 161434675) is 2,3-difluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;2-fluoro-5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzonitrile;2-fluoro-5-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzonitrile;3-methoxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;2-[4-[6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-3H-inden-1-yl]piperazin-1-yl]ethanol.

What is the SMILES notation for 2,3-difluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;2-fluoro-5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzonitrile;2-fluoro-5-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzonitrile;3-methoxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;2-[4-[6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-3H-inden-1-yl]piperazin-1-yl]ethanol?

The canonical SMILES for 2,3-difluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;2-fluoro-5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzonitrile;2-fluoro-5-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzonitrile;3-methoxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;2-[4-[6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-3H-inden-1-yl]piperazin-1-yl]ethanol is COc1cc(O)ccc1-c1nc2ccc3[nH]ncc3c2c2c1CCCC2.N#Cc1cc(-c2[nH]c3ccc4nccc4c3c3c2CCCC3)ccc1F.N#Cc1cc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)ccc1F.OCCN1CCN(C2=CCc3ccc(-c4nc5ccc6[nH]ncc6c5c5c4CCCC5)cc32)CC1.Oc1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)c(F)c1F.

What is the InChIKey of 2,3-difluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;2-fluoro-5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzonitrile;2-fluoro-5-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzonitrile;3-methoxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;2-[4-[6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-3H-inden-1-yl]piperazin-1-yl]ethanol?

The InChIKey is FUMSBCUZVKGDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O.C22H16FN3.C21H15FN4.C21H19N3O2.C20H15F2N3O/c35-16-15-33-11-13-34(14-12-33)27-10-7-19-5-6-20(17-23(19)27)29-22-4-2-1-3-21(22)28-24-18-30-32-25(24)8-9-26(28)31-29;23-18-6-5-13(11-14(18)12-24)22-16-4-2-1-3-15(16)21-17-9-10-25-19(17)7-8-20(21)26-22;22-17-6-5-12(9-13(17)10-23)21-15-4-2-1-3-14(15)20-16-11-24-26-18(16)7-8-19(20)25-21;1-26-19-10-12(25)6-7-15(19)21-14-5-3-2-4-13(14)20-16-11-22-24-17(16)8-9-18(20)23-21;21-18-12(5-8-16(26)19(18)22)20-11-4-2-1-3-10(11)17-13-9-23-25-14(13)6-7-15(17)24-20/h5-6,8-10,17-18,35H,1-4,7,11-16H2,(H,30,32);5-11,26H,1-4H2;5-9,11H,1-4H2,(H,24,26);6-11,25H,2-5H2,1H3,(H,22,24);5-9,26H,1-4H2,(H,23,25).

What are the key properties of 2,3-difluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;2-fluoro-5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzonitrile;2-fluoro-5-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzonitrile;3-methoxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;2-[4-[6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-3H-inden-1-yl]piperazin-1-yl]ethanol?

2,3-difluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;2-fluoro-5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzonitrile;2-fluoro-5-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzonitrile;3-methoxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;2-[4-[6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-3H-inden-1-yl]piperazin-1-yl]ethanol has a molecular weight of 1846.12 g/mol, XLogP of 23.12, 9 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-difluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;2-fluoro-5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzonitrile;2-fluoro-5-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzonitrile;3-methoxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;2-[4-[6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-3H-inden-1-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 161434675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).