11-(isocyanomethyl)-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one

C22H25F3N6O — CID 123750124

About 11-(isocyanomethyl)-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one

11-(isocyanomethyl)-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one (PubChem CID 123750124) has the molecular formula C22H25F3N6O and a molecular weight of 446.48 g/mol. Its IUPAC name is 11-(isocyanomethyl)-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one.

Molecular Properties

• Compound Name: 11-(isocyanomethyl)-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one
• PubChem CID: 123750124
• Molecular Formula: C22H25F3N6O
• Molecular Weight: 446.48 g/mol
• Exact Mass: 446.20
• IUPAC Name: 11-(isocyanomethyl)-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one
• SMILES: [C-]#[N+]CN1CN(C2CCC(CNC3(C(F)(F)F)CC3)CC2)c2c(cnc3[nH]ccc23)C1=O
• InChI: InChI=1S/C22H25F3N6O/c1-26-12-30-13-31(18-16-6-9-27-19(16)28-11-17(18)20(30)32)15-4-2-14(3-5-15)10-29-21(7-8-21)22(23,24)25/h6,9,11,14-15,29H,2-5,7-8,10,12-13H2,(H,27,28)
• InChIKey: KWCKMXJZBJXTAY-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 68.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.48
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-(isocyanomethyl)-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one?

The IUPAC name of 11-(isocyanomethyl)-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one (CID 123750124) is 11-(isocyanomethyl)-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one.

What is the SMILES notation for 11-(isocyanomethyl)-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one?

The canonical SMILES for 11-(isocyanomethyl)-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one is [C-]#[N+]CN1CN(C2CCC(CNC3(C(F)(F)F)CC3)CC2)c2c(cnc3[nH]ccc23)C1=O.

What is the InChIKey of 11-(isocyanomethyl)-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one?

The InChIKey is KWCKMXJZBJXTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O/c1-26-12-30-13-31(18-16-6-9-27-19(16)28-11-17(18)20(30)32)15-4-2-14(3-5-15)10-29-21(7-8-21)22(23,24)25/h6,9,11,14-15,29H,2-5,7-8,10,12-13H2,(H,27,28).

What are the key properties of 11-(isocyanomethyl)-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one?

11-(isocyanomethyl)-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one has a molecular weight of 446.48 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(isocyanomethyl)-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one is sourced from PubChem (CID 123750124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).