(11S)-2-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;6-fluoro-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;(11S)-11-methyl-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C87H91FN16O4 — CID 91204360

About (11S)-2-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;6-fluoro-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;(11S)-11-methyl-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

(11S)-2-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;6-fluoro-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;(11S)-11-methyl-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 91204360) has the molecular formula C87H91FN16O4 and a molecular weight of 1443.79 g/mol. Its IUPAC name is (11S)-2-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;6-fluoro-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;(11S)-11-methyl-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

• Compound Name: (11S)-2-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;6-fluoro-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;(11S)-11-methyl-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
• PubChem CID: 91204360
• Molecular Formula: C87H91FN16O4
• Molecular Weight: 1443.79 g/mol
• Exact Mass: 1442.74
• IUPAC Name: (11S)-2-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;6-fluoro-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;(11S)-11-methyl-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
• SMILES: CC1CCCN1Cc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1.C[C@H]1Cn2c(-c3ccc(CN4CC=CC4)cc3)nc3cccc(c32)C(=O)N1.C[C@H]1Cn2c(-c3ccc(CN4CCCC4)cc3)nc3cccc(c32)C(=O)N1.O=C1NCCn2c(-c3ccc(CN4CCCC4)cc3)nc3cc(F)cc1c32
• InChI: InChI=1S/2C22H24N4O.C22H22N4O.C21H21FN4O/c1-15-4-3-12-25(15)14-16-7-9-17(10-8-16)21-24-19-6-2-5-18-20(19)26(21)13-11-23-22(18)27;2*1-15-13-26-20-18(22(27)23-15)5-4-6-19(20)24-21(26)17-9-7-16(8-10-17)14-25-11-2-3-12-25;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/h2,5-10,15H,3-4,11-14H2,1H3,(H,23,27);4-10,15H,2-3,11-14H2,1H3,(H,23,27);2-10,15H,11-14H2,1H3,(H,23,27);3-6,11-12H,1-2,7-10,13H2,(H,23,27)/t;2*15-;/m.00./s1
• InChIKey: QYNMLZOFQKGVJU-AGGMHPDCSA-N
• XLogP: 13.25
• TPSA: 200.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1443.79
LogP ≤ 5	13.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (11S)-2-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;6-fluoro-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;(11S)-11-methyl-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

The IUPAC name of (11S)-2-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;6-fluoro-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;(11S)-11-methyl-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 91204360) is (11S)-2-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;6-fluoro-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;(11S)-11-methyl-2-[4-(pyrrolidin-1-ylmethyl)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 (11S)-2-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;6-fluoro-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;(11S)-11-methyl-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

The canonical SMILES for (11S)-2-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;6-fluoro-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;(11S)-11-methyl-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is CC1CCCN1Cc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1.C[C@H]1Cn2c(-c3ccc(CN4CC=CC4)cc3)nc3cccc(c32)C(=O)N1.C[C@H]1Cn2c(-c3ccc(CN4CCCC4)cc3)nc3cccc(c32)C(=O)N1.O=C1NCCn2c(-c3ccc(CN4CCCC4)cc3)nc3cc(F)cc1c32.

What is the InChIKey of (11S)-2-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;6-fluoro-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;(11S)-11-methyl-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

The InChIKey is QYNMLZOFQKGVJU-AGGMHPDCSA-N. The full InChI is InChI=1S/2C22H24N4O.C22H22N4O.C21H21FN4O/c1-15-4-3-12-25(15)14-16-7-9-17(10-8-16)21-24-19-6-2-5-18-20(19)26(21)13-11-23-22(18)27;2*1-15-13-26-20-18(22(27)23-15)5-4-6-19(20)24-21(26)17-9-7-16(8-10-17)14-25-11-2-3-12-25;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/h2,5-10,15H,3-4,11-14H2,1H3,(H,23,27);4-10,15H,2-3,11-14H2,1H3,(H,23,27);2-10,15H,11-14H2,1H3,(H,23,27);3-6,11-12H,1-2,7-10,13H2,(H,23,27)/t;2*15-;/m.00./s1.

What are the key properties of (11S)-2-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;6-fluoro-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;(11S)-11-methyl-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

(11S)-2-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;6-fluoro-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;(11S)-11-methyl-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 1443.79 g/mol, XLogP of 13.25, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-2-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;6-fluoro-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;(11S)-11-methyl-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 91204360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).