2-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[[2-(3-methylphenyl)ethylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C88H85F2N15O4 — CID 158839323

About 2-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[[2-(3-methylphenyl)ethylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

2-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[[2-(3-methylphenyl)ethylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 158839323) has the molecular formula C88H85F2N15O4 and a molecular weight of 1454.74 g/mol. Its IUPAC name is 2-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[[2-(3-methylphenyl)ethylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

• Compound Name: 2-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[[2-(3-methylphenyl)ethylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
• PubChem CID: 158839323
• Molecular Formula: C88H85F2N15O4
• Molecular Weight: 1454.74 g/mol
• Exact Mass: 1453.69
• IUPAC Name: 2-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[[2-(3-methylphenyl)ethylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
• SMILES: CN(C)Cc1ccc(-c2cc3cc(F)cc4c3n2CCNC4=O)cc1.Cc1cccc(CCNCc2ccc(-c3nc4cccc5c4n3CCNC5=O)cc2)c1.O=C1NCCn2c(-c3ccc(CN4CC=CC4)cc3)nc3cc(F)cc1c32.O=C1NCCn2c(-c3ccc(CN4CC=CC4)cc3)nc3cccc1c32
• InChI: InChI=1S/C26H26N4O.C21H19FN4O.C21H20N4O.C20H20FN3O/c1-18-4-2-5-19(16-18)12-13-27-17-20-8-10-21(11-9-20)25-29-23-7-3-6-22-24(23)30(25)15-14-28-26(22)31;22-16-11-17-19-18(12-16)24-20(26(19)10-7-23-21(17)27)15-5-3-14(4-6-15)13-25-8-1-2-9-25;26-21-17-4-3-5-18-19(17)25(13-10-22-21)20(23-18)16-8-6-15(7-9-16)14-24-11-1-2-12-24;1-23(2)12-13-3-5-14(6-4-13)18-10-15-9-16(21)11-17-19(15)24(18)8-7-22-20(17)25/h2-11,16,27H,12-15,17H2,1H3,(H,28,31);1-6,11-12H,7-10,13H2,(H,23,27);1-9H,10-14H2,(H,22,26);3-6,9-11H,7-8,12H2,1-2H3,(H,22,25)
• InChIKey: IYAOZZJVOUVXJO-UHFFFAOYSA-N
• XLogP: 13.12
• TPSA: 196.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1454.74
LogP ≤ 5	13.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[[2-(3-methylphenyl)ethylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

The IUPAC name of 2-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[[2-(3-methylphenyl)ethylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 158839323) is 2-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[[2-(3-methylphenyl)ethylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

What is the SMILES notation for 2-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[[2-(3-methylphenyl)ethylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

The canonical SMILES for 2-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[[2-(3-methylphenyl)ethylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is CN(C)Cc1ccc(-c2cc3cc(F)cc4c3n2CCNC4=O)cc1.Cc1cccc(CCNCc2ccc(-c3nc4cccc5c4n3CCNC5=O)cc2)c1.O=C1NCCn2c(-c3ccc(CN4CC=CC4)cc3)nc3cc(F)cc1c32.O=C1NCCn2c(-c3ccc(CN4CC=CC4)cc3)nc3cccc1c32.

What is the InChIKey of 2-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[[2-(3-methylphenyl)ethylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

The InChIKey is IYAOZZJVOUVXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O.C21H19FN4O.C21H20N4O.C20H20FN3O/c1-18-4-2-5-19(16-18)12-13-27-17-20-8-10-21(11-9-20)25-29-23-7-3-6-22-24(23)30(25)15-14-28-26(22)31;22-16-11-17-19-18(12-16)24-20(26(19)10-7-23-21(17)27)15-5-3-14(4-6-15)13-25-8-1-2-9-25;26-21-17-4-3-5-18-19(17)25(13-10-22-21)20(23-18)16-8-6-15(7-9-16)14-24-11-1-2-12-24;1-23(2)12-13-3-5-14(6-4-13)18-10-15-9-16(21)11-17-19(15)24(18)8-7-22-20(17)25/h2-11,16,27H,12-15,17H2,1H3,(H,28,31);1-6,11-12H,7-10,13H2,(H,23,27);1-9H,10-14H2,(H,22,26);3-6,9-11H,7-8,12H2,1-2H3,(H,22,25).

What are the key properties of 2-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[[2-(3-methylphenyl)ethylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

2-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[[2-(3-methylphenyl)ethylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 1454.74 g/mol, XLogP of 13.12, 15 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[[2-(3-methylphenyl)ethylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 158839323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).