11-cyclopropyl-8-(3-fluorophenyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;4-(11-cyclopropyl-10-oxo-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)benzonitrile;11-cyclopropyl-8-phenyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;11-cyclopropyl-8-thiophen-3-yl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;11-cyclopropyl-8-(3,4,5-trifluorophenyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one

C94H78F4N16O5S — CID 167698905

About 11-cyclopropyl-8-(3-fluorophenyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;4-(11-cyclopropyl-10-oxo-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)benzonitrile;11-cyclopropyl-8-phenyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;11-cyclopropyl-8-thiophen-3-yl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;11-cyclopropyl-8-(3,4,5-trifluorophenyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one

11-cyclopropyl-8-(3-fluorophenyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;4-(11-cyclopropyl-10-oxo-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)benzonitrile;11-cyclopropyl-8-phenyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;11-cyclopropyl-8-thiophen-3-yl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;11-cyclopropyl-8-(3,4,5-trifluorophenyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one (PubChem CID 167698905) has the molecular formula C94H78F4N16O5S and a molecular weight of 1619.82 g/mol. Its IUPAC name is 11-cyclopropyl-8-(3-fluorophenyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;4-(11-cyclopropyl-10-oxo-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)benzonitrile;11-cyclopropyl-8-phenyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;11-cyclopropyl-8-thiophen-3-yl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;11-cyclopropyl-8-(3,4,5-trifluorophenyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one.

Molecular Properties

• Compound Name: 11-cyclopropyl-8-(3-fluorophenyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;4-(11-cyclopropyl-10-oxo-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)benzonitrile;11-cyclopropyl-8-phenyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;11-cyclopropyl-8-thiophen-3-yl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;11-cyclopropyl-8-(3,4,5-trifluorophenyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one
• PubChem CID: 167698905
• Molecular Formula: C94H78F4N16O5S
• Molecular Weight: 1619.82 g/mol
• Exact Mass: 1618.60
• IUPAC Name: 11-cyclopropyl-8-(3-fluorophenyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;4-(11-cyclopropyl-10-oxo-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)benzonitrile;11-cyclopropyl-8-phenyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;11-cyclopropyl-8-thiophen-3-yl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;11-cyclopropyl-8-(3,4,5-trifluorophenyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one
• SMILES: N#Cc1ccc(-c2c3n(c4cccnc24)CCN(C2CC2)C3=O)cc1.O=C1c2c(-c3cc(F)c(F)c(F)c3)c3ncccc3n2CCN1C1CC1.O=C1c2c(-c3cccc(F)c3)c3ncccc3n2CCN1C1CC1.O=C1c2c(-c3ccccc3)c3ncccc3n2CCN1C1CC1.O=C1c2c(-c3ccsc3)c3ncccc3n2CCN1C1CC1
• InChI: InChI=1S/C20H16N4O.C19H14F3N3O.C19H16FN3O.C19H17N3O.C17H15N3OS/c21-12-13-3-5-14(6-4-13)17-18-16(2-1-9-22-18)24-11-10-23(15-7-8-15)20(25)19(17)24;20-12-8-10(9-13(21)16(12)22)15-17-14(2-1-5-23-17)25-7-6-24(11-3-4-11)19(26)18(15)25;20-13-4-1-3-12(11-13)16-17-15(5-2-8-21-17)23-10-9-22(14-6-7-14)19(24)18(16)23;23-19-18-16(13-5-2-1-3-6-13)17-15(7-4-10-20-17)22(18)12-11-21(19)14-8-9-14;21-17-16-14(11-5-9-22-10-11)15-13(2-1-6-18-15)20(16)8-7-19(17)12-3-4-12/h1-6,9,15H,7-8,10-11H2;1-2,5,8-9,11H,3-4,6-7H2;1-5,8,11,14H,6-7,9-10H2;1-7,10,14H,8-9,11-12H2;1-2,5-6,9-10,12H,3-4,7-8H2
• InChIKey: YBSOEACSFJRLLP-UHFFFAOYSA-N
• XLogP: 17.10
• TPSA: 214.44 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1619.82
LogP ≤ 5	17.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-cyclopropyl-8-(3-fluorophenyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;4-(11-cyclopropyl-10-oxo-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)benzonitrile;11-cyclopropyl-8-phenyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;11-cyclopropyl-8-thiophen-3-yl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;11-cyclopropyl-8-(3,4,5-trifluorophenyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one?

The IUPAC name of 11-cyclopropyl-8-(3-fluorophenyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;4-(11-cyclopropyl-10-oxo-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)benzonitrile;11-cyclopropyl-8-phenyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;11-cyclopropyl-8-thiophen-3-yl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;11-cyclopropyl-8-(3,4,5-trifluorophenyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one (CID 167698905) is 11-cyclopropyl-8-(3-fluorophenyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;4-(11-cyclopropyl-10-oxo-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)benzonitrile;11-cyclopropyl-8-phenyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;11-cyclopropyl-8-thiophen-3-yl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;11-cyclopropyl-8-(3,4,5-trifluorophenyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one.

What is the SMILES notation for 11-cyclopropyl-8-(3-fluorophenyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;4-(11-cyclopropyl-10-oxo-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)benzonitrile;11-cyclopropyl-8-phenyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;11-cyclopropyl-8-thiophen-3-yl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;11-cyclopropyl-8-(3,4,5-trifluorophenyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one?

The canonical SMILES for 11-cyclopropyl-8-(3-fluorophenyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;4-(11-cyclopropyl-10-oxo-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)benzonitrile;11-cyclopropyl-8-phenyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;11-cyclopropyl-8-thiophen-3-yl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;11-cyclopropyl-8-(3,4,5-trifluorophenyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one is N#Cc1ccc(-c2c3n(c4cccnc24)CCN(C2CC2)C3=O)cc1.O=C1c2c(-c3cc(F)c(F)c(F)c3)c3ncccc3n2CCN1C1CC1.O=C1c2c(-c3cccc(F)c3)c3ncccc3n2CCN1C1CC1.O=C1c2c(-c3ccccc3)c3ncccc3n2CCN1C1CC1.O=C1c2c(-c3ccsc3)c3ncccc3n2CCN1C1CC1.

What is the InChIKey of 11-cyclopropyl-8-(3-fluorophenyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;4-(11-cyclopropyl-10-oxo-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)benzonitrile;11-cyclopropyl-8-phenyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;11-cyclopropyl-8-thiophen-3-yl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;11-cyclopropyl-8-(3,4,5-trifluorophenyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one?

The InChIKey is YBSOEACSFJRLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O.C19H14F3N3O.C19H16FN3O.C19H17N3O.C17H15N3OS/c21-12-13-3-5-14(6-4-13)17-18-16(2-1-9-22-18)24-11-10-23(15-7-8-15)20(25)19(17)24;20-12-8-10(9-13(21)16(12)22)15-17-14(2-1-5-23-17)25-7-6-24(11-3-4-11)19(26)18(15)25;20-13-4-1-3-12(11-13)16-17-15(5-2-8-21-17)23-10-9-22(14-6-7-14)19(24)18(16)23;23-19-18-16(13-5-2-1-3-6-13)17-15(7-4-10-20-17)22(18)12-11-21(19)14-8-9-14;21-17-16-14(11-5-9-22-10-11)15-13(2-1-6-18-15)20(16)8-7-19(17)12-3-4-12/h1-6,9,15H,7-8,10-11H2;1-2,5,8-9,11H,3-4,6-7H2;1-5,8,11,14H,6-7,9-10H2;1-7,10,14H,8-9,11-12H2;1-2,5-6,9-10,12H,3-4,7-8H2.

What are the key properties of 11-cyclopropyl-8-(3-fluorophenyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;4-(11-cyclopropyl-10-oxo-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)benzonitrile;11-cyclopropyl-8-phenyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;11-cyclopropyl-8-thiophen-3-yl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;11-cyclopropyl-8-(3,4,5-trifluorophenyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one?

11-cyclopropyl-8-(3-fluorophenyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;4-(11-cyclopropyl-10-oxo-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)benzonitrile;11-cyclopropyl-8-phenyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;11-cyclopropyl-8-thiophen-3-yl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;11-cyclopropyl-8-(3,4,5-trifluorophenyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one has a molecular weight of 1619.82 g/mol, XLogP of 17.10, 10 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 11-cyclopropyl-8-(3-fluorophenyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;4-(11-cyclopropyl-10-oxo-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)benzonitrile;11-cyclopropyl-8-phenyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;11-cyclopropyl-8-thiophen-3-yl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;11-cyclopropyl-8-(3,4,5-trifluorophenyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one is sourced from PubChem (CID 167698905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).