4-(9,14-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21)-octaen-15-yl)phenol;2-fluoro-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;4-(3-methyl-8,9,10,11-tetrahydropyrrolo[3,2-a]phenanthridin-7-yl)phenol;7-pyridin-4-yl-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1H-pyridin-2-one

C107H90FN13O4 — CID 158538272

About 4-(9,14-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21)-octaen-15-yl)phenol;2-fluoro-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;4-(3-methyl-8,9,10,11-tetrahydropyrrolo[3,2-a]phenanthridin-7-yl)phenol;7-pyridin-4-yl-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1H-pyridin-2-one

4-(9,14-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21)-octaen-15-yl)phenol;2-fluoro-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;4-(3-methyl-8,9,10,11-tetrahydropyrrolo[3,2-a]phenanthridin-7-yl)phenol;7-pyridin-4-yl-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1H-pyridin-2-one (PubChem CID 158538272) has the molecular formula C107H90FN13O4 and a molecular weight of 1640.98 g/mol. Its IUPAC name is 4-(9,14-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21)-octaen-15-yl)phenol;2-fluoro-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;4-(3-methyl-8,9,10,11-tetrahydropyrrolo[3,2-a]phenanthridin-7-yl)phenol;7-pyridin-4-yl-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 4-(9,14-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21)-octaen-15-yl)phenol;2-fluoro-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;4-(3-methyl-8,9,10,11-tetrahydropyrrolo[3,2-a]phenanthridin-7-yl)phenol;7-pyridin-4-yl-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1H-pyridin-2-one
• PubChem CID: 158538272
• Molecular Formula: C107H90FN13O4
• Molecular Weight: 1640.98 g/mol
• Exact Mass: 1639.72
• IUPAC Name: 4-(9,14-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21)-octaen-15-yl)phenol;2-fluoro-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;4-(3-methyl-8,9,10,11-tetrahydropyrrolo[3,2-a]phenanthridin-7-yl)phenol;7-pyridin-4-yl-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1H-pyridin-2-one
• SMILES: Cn1ccc2c3c4c(c(-c5ccc(O)cc5)nc3ccc21)CCCC4.O=c1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)c[nH]1.Oc1ccc(-c2[nH]c3ccc4nccc4c3c3c2CCCC3)cc1F.Oc1ccc(-c2nc3ccc4[nH]c5ccccc5c4c3c3c2CCCC3)cc1.c1cc(-c2[nH]c3ccc4nccc4c3c3c2CCCC3)ccn1
• InChI: InChI=1S/C25H20N2O.C22H20N2O.C21H17FN2O.C20H17N3.C19H16N4O/c28-16-11-9-15(10-12-16)25-18-6-2-1-5-17(18)23-22(27-25)14-13-21-24(23)19-7-3-4-8-20(19)26-21;1-24-13-12-18-20(24)11-10-19-21(18)16-4-2-3-5-17(16)22(23-19)14-6-8-15(25)9-7-14;22-16-11-12(5-8-19(16)25)21-14-4-2-1-3-13(14)20-15-9-10-23-17(15)6-7-18(20)24-21;1-2-4-15-14(3-1)19-16-9-12-22-17(16)5-6-18(19)23-20(15)13-7-10-21-11-8-13;24-17-8-5-11(9-20-17)19-13-4-2-1-3-12(13)18-14-10-21-23-15(14)6-7-16(18)22-19/h3-4,7-14,26,28H,1-2,5-6H2;6-13,25H,2-5H2,1H3;5-11,24-25H,1-4H2;5-12,23H,1-4H2;5-10H,1-4H2,(H,20,24)(H,21,23)
• InChIKey: RXGFHCUCZZGKTL-UHFFFAOYSA-N
• XLogP: 24.21
• TPSA: 251.87 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1640.98
LogP ≤ 5	24.21
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-(9,14-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21)-octaen-15-yl)phenol;2-fluoro-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;4-(3-methyl-8,9,10,11-tetrahydropyrrolo[3,2-a]phenanthridin-7-yl)phenol;7-pyridin-4-yl-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1H-pyridin-2-one?

The IUPAC name of 4-(9,14-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21)-octaen-15-yl)phenol;2-fluoro-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;4-(3-methyl-8,9,10,11-tetrahydropyrrolo[3,2-a]phenanthridin-7-yl)phenol;7-pyridin-4-yl-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1H-pyridin-2-one (CID 158538272) is 4-(9,14-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21)-octaen-15-yl)phenol;2-fluoro-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;4-(3-methyl-8,9,10,11-tetrahydropyrrolo[3,2-a]phenanthridin-7-yl)phenol;7-pyridin-4-yl-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1H-pyridin-2-one.

What is the SMILES notation for 4-(9,14-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21)-octaen-15-yl)phenol;2-fluoro-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;4-(3-methyl-8,9,10,11-tetrahydropyrrolo[3,2-a]phenanthridin-7-yl)phenol;7-pyridin-4-yl-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1H-pyridin-2-one?

The canonical SMILES for 4-(9,14-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21)-octaen-15-yl)phenol;2-fluoro-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;4-(3-methyl-8,9,10,11-tetrahydropyrrolo[3,2-a]phenanthridin-7-yl)phenol;7-pyridin-4-yl-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1H-pyridin-2-one is Cn1ccc2c3c4c(c(-c5ccc(O)cc5)nc3ccc21)CCCC4.O=c1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)c[nH]1.Oc1ccc(-c2[nH]c3ccc4nccc4c3c3c2CCCC3)cc1F.Oc1ccc(-c2nc3ccc4[nH]c5ccccc5c4c3c3c2CCCC3)cc1.c1cc(-c2[nH]c3ccc4nccc4c3c3c2CCCC3)ccn1.

What is the InChIKey of 4-(9,14-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21)-octaen-15-yl)phenol;2-fluoro-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;4-(3-methyl-8,9,10,11-tetrahydropyrrolo[3,2-a]phenanthridin-7-yl)phenol;7-pyridin-4-yl-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1H-pyridin-2-one?

The InChIKey is RXGFHCUCZZGKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O.C22H20N2O.C21H17FN2O.C20H17N3.C19H16N4O/c28-16-11-9-15(10-12-16)25-18-6-2-1-5-17(18)23-22(27-25)14-13-21-24(23)19-7-3-4-8-20(19)26-21;1-24-13-12-18-20(24)11-10-19-21(18)16-4-2-3-5-17(16)22(23-19)14-6-8-15(25)9-7-14;22-16-11-12(5-8-19(16)25)21-14-4-2-1-3-13(14)20-15-9-10-23-17(15)6-7-18(20)24-21;1-2-4-15-14(3-1)19-16-9-12-22-17(16)5-6-18(19)23-20(15)13-7-10-21-11-8-13;24-17-8-5-11(9-20-17)19-13-4-2-1-3-12(13)18-14-10-21-23-15(14)6-7-16(18)22-19/h3-4,7-14,26,28H,1-2,5-6H2;6-13,25H,2-5H2,1H3;5-11,24-25H,1-4H2;5-12,23H,1-4H2;5-10H,1-4H2,(H,20,24)(H,21,23).

What are the key properties of 4-(9,14-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21)-octaen-15-yl)phenol;2-fluoro-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;4-(3-methyl-8,9,10,11-tetrahydropyrrolo[3,2-a]phenanthridin-7-yl)phenol;7-pyridin-4-yl-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1H-pyridin-2-one?

4-(9,14-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21)-octaen-15-yl)phenol;2-fluoro-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;4-(3-methyl-8,9,10,11-tetrahydropyrrolo[3,2-a]phenanthridin-7-yl)phenol;7-pyridin-4-yl-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1H-pyridin-2-one has a molecular weight of 1640.98 g/mol, XLogP of 24.21, 5 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(9,14-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21)-octaen-15-yl)phenol;2-fluoro-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;4-(3-methyl-8,9,10,11-tetrahydropyrrolo[3,2-a]phenanthridin-7-yl)phenol;7-pyridin-4-yl-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1H-pyridin-2-one is sourced from PubChem (CID 158538272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).