tert-butyl (1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carboxylate

C20H22F3N3O2 — CID 153470587

IUPACtert-butyl (1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carboxylate
SMILESCn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@H]1CC[C@@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H22F3N3O2/c1-20(2,3)28-19(27)26-11-5-6-15(26)17-12(9-11)18(25(4)24-17)10-7-13(21)16(23)14(22)8-10/h7-8,11,15H,5-6,9H2,1-4H3/t11-,15+/m1/s1
InChIKeyDWQACHBIUFKCKD-ABAIWWIYSA-N
MW393.41 g/mol
LogP4.50
Rot. Bonds1

About tert-butyl (1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carboxylate

tert-butyl (1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carboxylate (PubChem CID 153470587) has the molecular formula C20H22F3N3O2 and a molecular weight of 393.41 g/mol. Its IUPAC name is tert-butyl (1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carboxylate
PubChem CID153470587
Molecular FormulaC20H22F3N3O2
Molecular Weight393.41 g/mol
Exact Mass393.17
IUPAC Nametert-butyl (1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carboxylate
SMILESCn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@H]1CC[C@@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H22F3N3O2/c1-20(2,3)28-19(27)26-11-5-6-15(26)17-12(9-11)18(25(4)24-17)10-7-13(21)16(23)14(22)8-10/h7-8,11,15H,5-6,9H2,1-4H3/t11-,15+/m1/s1
InChIKeyDWQACHBIUFKCKD-ABAIWWIYSA-N
XLogP4.50
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carboxylate?
The IUPAC name of tert-butyl (1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carboxylate (CID 153470587) is tert-butyl (1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carboxylate.
What is the SMILES notation for tert-butyl (1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carboxylate?
The canonical SMILES for tert-butyl (1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carboxylate is Cn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@H]1CC[C@@H]2N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carboxylate?
The InChIKey is DWQACHBIUFKCKD-ABAIWWIYSA-N. The full InChI is InChI=1S/C20H22F3N3O2/c1-20(2,3)28-19(27)26-11-5-6-15(26)17-12(9-11)18(25(4)24-17)10-7-13(21)16(23)14(22)8-10/h7-8,11,15H,5-6,9H2,1-4H3/t11-,15+/m1/s1.
What are the key properties of tert-butyl (1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carboxylate?
tert-butyl (1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carboxylate has a molecular weight of 393.41 g/mol, XLogP of 4.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carboxylate is sourced from PubChem (CID 153470587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).