(1S,13R)-10-(cyclopropylmethyl)-4-isocyano-1,3,5,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;[(1S,13R)-10-(cyclopropylmethyl)-1,3,5,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate

C42H56F3N3O3S — CID 90785722

About (1S,13R)-10-(cyclopropylmethyl)-4-isocyano-1,3,5,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;[(1S,13R)-10-(cyclopropylmethyl)-1,3,5,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate

(1S,13R)-10-(cyclopropylmethyl)-4-isocyano-1,3,5,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;[(1S,13R)-10-(cyclopropylmethyl)-1,3,5,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate (PubChem CID 90785722) has the molecular formula C42H56F3N3O3S and a molecular weight of 739.99 g/mol. Its IUPAC name is (1S,13R)-10-(cyclopropylmethyl)-4-isocyano-1,3,5,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;[(1S,13R)-10-(cyclopropylmethyl)-1,3,5,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: (1S,13R)-10-(cyclopropylmethyl)-4-isocyano-1,3,5,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;[(1S,13R)-10-(cyclopropylmethyl)-1,3,5,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate
• PubChem CID: 90785722
• Molecular Formula: C42H56F3N3O3S
• Molecular Weight: 739.99 g/mol
• Exact Mass: 739.40
• IUPAC Name: (1S,13R)-10-(cyclopropylmethyl)-4-isocyano-1,3,5,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;[(1S,13R)-10-(cyclopropylmethyl)-1,3,5,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate
• SMILES: Cc1cc2c(c(C)c1OS(=O)(=O)C(F)(F)F)[C@@]1(C)CCN(CC3CC3)C(C2)[C@@H]1C.[C-]#[N+]c1c(C)cc2c(c1C)[C@@]1(C)CCN(CC3CC3)C(C2)[C@@H]1C
• InChI: InChI=1S/C21H28F3NO3S.C21H28N2/c1-12-9-16-10-17-14(3)20(4,7-8-25(17)11-15-5-6-15)18(16)13(2)19(12)28-29(26,27)21(22,23)24;1-13-10-17-11-18-15(3)21(4,19(17)14(2)20(13)22-5)8-9-23(18)12-16-6-7-16/h9,14-15,17H,5-8,10-11H2,1-4H3;10,15-16,18H,6-9,11-12H2,1-4H3/t14-,17?,20-;15-,18?,21-/m00/s1
• InChIKey: FJCMWZPPPDFICB-LNNZYDFKSA-N
• XLogP: 9.25
• TPSA: 54.21 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.99
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,13R)-10-(cyclopropylmethyl)-4-isocyano-1,3,5,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;[(1S,13R)-10-(cyclopropylmethyl)-1,3,5,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate?

The IUPAC name of (1S,13R)-10-(cyclopropylmethyl)-4-isocyano-1,3,5,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;[(1S,13R)-10-(cyclopropylmethyl)-1,3,5,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate (CID 90785722) is (1S,13R)-10-(cyclopropylmethyl)-4-isocyano-1,3,5,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;[(1S,13R)-10-(cyclopropylmethyl)-1,3,5,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate.

What is the SMILES notation for (1S,13R)-10-(cyclopropylmethyl)-4-isocyano-1,3,5,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;[(1S,13R)-10-(cyclopropylmethyl)-1,3,5,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate?

The canonical SMILES for (1S,13R)-10-(cyclopropylmethyl)-4-isocyano-1,3,5,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;[(1S,13R)-10-(cyclopropylmethyl)-1,3,5,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate is Cc1cc2c(c(C)c1OS(=O)(=O)C(F)(F)F)[C@@]1(C)CCN(CC3CC3)C(C2)[C@@H]1C.[C-]#[N+]c1c(C)cc2c(c1C)[C@@]1(C)CCN(CC3CC3)C(C2)[C@@H]1C.

What is the InChIKey of (1S,13R)-10-(cyclopropylmethyl)-4-isocyano-1,3,5,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;[(1S,13R)-10-(cyclopropylmethyl)-1,3,5,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate?

The InChIKey is FJCMWZPPPDFICB-LNNZYDFKSA-N. The full InChI is InChI=1S/C21H28F3NO3S.C21H28N2/c1-12-9-16-10-17-14(3)20(4,7-8-25(17)11-15-5-6-15)18(16)13(2)19(12)28-29(26,27)21(22,23)24;1-13-10-17-11-18-15(3)21(4,19(17)14(2)20(13)22-5)8-9-23(18)12-16-6-7-16/h9,14-15,17H,5-8,10-11H2,1-4H3;10,15-16,18H,6-9,11-12H2,1-4H3/t14-,17?,20-;15-,18?,21-/m00/s1.

What are the key properties of (1S,13R)-10-(cyclopropylmethyl)-4-isocyano-1,3,5,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;[(1S,13R)-10-(cyclopropylmethyl)-1,3,5,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate?

(1S,13R)-10-(cyclopropylmethyl)-4-isocyano-1,3,5,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;[(1S,13R)-10-(cyclopropylmethyl)-1,3,5,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate has a molecular weight of 739.99 g/mol, XLogP of 9.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,13R)-10-(cyclopropylmethyl)-4-isocyano-1,3,5,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;[(1S,13R)-10-(cyclopropylmethyl)-1,3,5,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 90785722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).