(1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-amine;(1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid;N-[(1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-methylboronamidic acid;(1R,8R)-5-(2-fluorophenyl)-1-imidazol-1-yl-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene

C73H75BF4N12O3 — CID 160933516

About (1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-amine;(1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid;N-[(1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-methylboronamidic acid;(1R,8R)-5-(2-fluorophenyl)-1-imidazol-1-yl-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene

(1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-amine;(1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid;N-[(1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-methylboronamidic acid;(1R,8R)-5-(2-fluorophenyl)-1-imidazol-1-yl-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene (PubChem CID 160933516) has the molecular formula C73H75BF4N12O3 and a molecular weight of 1255.29 g/mol. Its IUPAC name is (1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-amine;(1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid;N-[(1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-methylboronamidic acid;(1R,8R)-5-(2-fluorophenyl)-1-imidazol-1-yl-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene.

Molecular Properties

• Compound Name: (1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-amine;(1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid;N-[(1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-methylboronamidic acid;(1R,8R)-5-(2-fluorophenyl)-1-imidazol-1-yl-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
• PubChem CID: 160933516
• Molecular Formula: C73H75BF4N12O3
• Molecular Weight: 1255.29 g/mol
• Exact Mass: 1254.61
• IUPAC Name: (1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-amine;(1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid;N-[(1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-methylboronamidic acid;(1R,8R)-5-(2-fluorophenyl)-1-imidazol-1-yl-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
• SMILES: CB(O)N[C@@]12CC[C@@H](c3cc(-c4ccccc4F)nnc31)C2(C)C.CC1(C)[C@H]2CC[C@]1(C(=O)O)c1nnc(-c3ccccc3F)cc12.CC1(C)[C@H]2CC[C@]1(N)c1nnc(-c3ccccc3F)cc12.CC1(C)[C@H]2CC[C@]1(n1ccnc1)c1nnc(-c3ccccc3F)cc12
• InChI: InChI=1S/C20H19FN4.C18H21BFN3O.C18H17FN2O2.C17H18FN3/c1-19(2)15-7-8-20(19,25-10-9-22-12-25)18-14(15)11-17(23-24-18)13-5-3-4-6-16(13)21;1-17(2)13-8-9-18(17,23-19(3)24)16-12(13)10-15(21-22-16)11-6-4-5-7-14(11)20;1-17(2)12-7-8-18(17,16(22)23)15-11(12)9-14(20-21-15)10-5-3-4-6-13(10)19;1-16(2)12-7-8-17(16,19)15-11(12)9-14(20-21-15)10-5-3-4-6-13(10)18/h3-6,9-12,15H,7-8H2,1-2H3;4-7,10,13,23-24H,8-9H2,1-3H3;3-6,9,12H,7-8H2,1-2H3,(H,22,23);3-6,9,12H,7-8,19H2,1-2H3/t15-,20-;13-,18-;12-,18+;12-,17-/m0000/s1
• InChIKey: STOONWFLFSLUKD-AKIVICHISA-N
• XLogP: 14.11
• TPSA: 216.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1255.29
LogP ≤ 5	14.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-amine;(1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid;N-[(1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-methylboronamidic acid;(1R,8R)-5-(2-fluorophenyl)-1-imidazol-1-yl-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?

The IUPAC name of (1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-amine;(1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid;N-[(1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-methylboronamidic acid;(1R,8R)-5-(2-fluorophenyl)-1-imidazol-1-yl-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene (CID 160933516) is (1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-amine;(1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid;N-[(1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-methylboronamidic acid;(1R,8R)-5-(2-fluorophenyl)-1-imidazol-1-yl-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene.

What is the SMILES notation for (1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-amine;(1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid;N-[(1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-methylboronamidic acid;(1R,8R)-5-(2-fluorophenyl)-1-imidazol-1-yl-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?

The canonical SMILES for (1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-amine;(1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid;N-[(1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-methylboronamidic acid;(1R,8R)-5-(2-fluorophenyl)-1-imidazol-1-yl-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene is CB(O)N[C@@]12CC[C@@H](c3cc(-c4ccccc4F)nnc31)C2(C)C.CC1(C)[C@H]2CC[C@]1(C(=O)O)c1nnc(-c3ccccc3F)cc12.CC1(C)[C@H]2CC[C@]1(N)c1nnc(-c3ccccc3F)cc12.CC1(C)[C@H]2CC[C@]1(n1ccnc1)c1nnc(-c3ccccc3F)cc12.

What is the InChIKey of (1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-amine;(1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid;N-[(1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-methylboronamidic acid;(1R,8R)-5-(2-fluorophenyl)-1-imidazol-1-yl-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?

The InChIKey is STOONWFLFSLUKD-AKIVICHISA-N. The full InChI is InChI=1S/C20H19FN4.C18H21BFN3O.C18H17FN2O2.C17H18FN3/c1-19(2)15-7-8-20(19,25-10-9-22-12-25)18-14(15)11-17(23-24-18)13-5-3-4-6-16(13)21;1-17(2)13-8-9-18(17,23-19(3)24)16-12(13)10-15(21-22-16)11-6-4-5-7-14(11)20;1-17(2)12-7-8-18(17,16(22)23)15-11(12)9-14(20-21-15)10-5-3-4-6-13(10)19;1-16(2)12-7-8-17(16,19)15-11(12)9-14(20-21-15)10-5-3-4-6-13(10)18/h3-6,9-12,15H,7-8H2,1-2H3;4-7,10,13,23-24H,8-9H2,1-3H3;3-6,9,12H,7-8H2,1-2H3,(H,22,23);3-6,9,12H,7-8,19H2,1-2H3/t15-,20-;13-,18-;12-,18+;12-,17-/m0000/s1.

What are the key properties of (1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-amine;(1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid;N-[(1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-methylboronamidic acid;(1R,8R)-5-(2-fluorophenyl)-1-imidazol-1-yl-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?

(1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-amine;(1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid;N-[(1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-methylboronamidic acid;(1R,8R)-5-(2-fluorophenyl)-1-imidazol-1-yl-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene has a molecular weight of 1255.29 g/mol, XLogP of 14.11, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-amine;(1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid;N-[(1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-methylboronamidic acid;(1R,8R)-5-(2-fluorophenyl)-1-imidazol-1-yl-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene is sourced from PubChem (CID 160933516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).