2,2,2-trifluoro-1-[(1S,9R)-5-hydroxy-6-(methoxyamino)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]ethanone

C18H23F3N2O3 — CID 126493718

IUPAC2,2,2-trifluoro-1-[(1S,9R)-5-hydroxy-6-(methoxyamino)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]ethanone
SMILESCONc1c(O)ccc2c1C[C@H]1N(C(=O)C(F)(F)F)CC[C@]2(C)C1(C)C
InChIInChI=1S/C18H23F3N2O3/c1-16(2)13-9-10-11(5-6-12(24)14(10)22-26-4)17(16,3)7-8-23(13)15(25)18(19,20)21/h5-6,13,22,24H,7-9H2,1-4H3/t13-,17+/m1/s1
InChIKeyCNWZMVCUVVGVFN-DYVFJYSZSA-N
MW372.39 g/mol
LogP3.37
Rot. Bonds2

About 2,2,2-trifluoro-1-[(1S,9R)-5-hydroxy-6-(methoxyamino)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]ethanone

2,2,2-trifluoro-1-[(1S,9R)-5-hydroxy-6-(methoxyamino)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]ethanone (PubChem CID 126493718) has the molecular formula C18H23F3N2O3 and a molecular weight of 372.39 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[(1S,9R)-5-hydroxy-6-(methoxyamino)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[(1S,9R)-5-hydroxy-6-(methoxyamino)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]ethanone
PubChem CID126493718
Molecular FormulaC18H23F3N2O3
Molecular Weight372.39 g/mol
Exact Mass372.17
IUPAC Name2,2,2-trifluoro-1-[(1S,9R)-5-hydroxy-6-(methoxyamino)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]ethanone
SMILESCONc1c(O)ccc2c1C[C@H]1N(C(=O)C(F)(F)F)CC[C@]2(C)C1(C)C
InChIInChI=1S/C18H23F3N2O3/c1-16(2)13-9-10-11(5-6-12(24)14(10)22-26-4)17(16,3)7-8-23(13)15(25)18(19,20)21/h5-6,13,22,24H,7-9H2,1-4H3/t13-,17+/m1/s1
InChIKeyCNWZMVCUVVGVFN-DYVFJYSZSA-N
XLogP3.37
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2,2,2-trifluoro-1-[(1S,9R)-5-hydroxy-6-(methoxyamino)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[(1S,9R)-5-hydroxy-6-(methoxyamino)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[(1S,9R)-5-hydroxy-6-(methoxyamino)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]ethanone (CID 126493718) is 2,2,2-trifluoro-1-[(1S,9R)-5-hydroxy-6-(methoxyamino)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[(1S,9R)-5-hydroxy-6-(methoxyamino)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[(1S,9R)-5-hydroxy-6-(methoxyamino)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]ethanone is CONc1c(O)ccc2c1C[C@H]1N(C(=O)C(F)(F)F)CC[C@]2(C)C1(C)C.
What is the InChIKey of 2,2,2-trifluoro-1-[(1S,9R)-5-hydroxy-6-(methoxyamino)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]ethanone?
The InChIKey is CNWZMVCUVVGVFN-DYVFJYSZSA-N. The full InChI is InChI=1S/C18H23F3N2O3/c1-16(2)13-9-10-11(5-6-12(24)14(10)22-26-4)17(16,3)7-8-23(13)15(25)18(19,20)21/h5-6,13,22,24H,7-9H2,1-4H3/t13-,17+/m1/s1.
What are the key properties of 2,2,2-trifluoro-1-[(1S,9R)-5-hydroxy-6-(methoxyamino)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]ethanone?
2,2,2-trifluoro-1-[(1S,9R)-5-hydroxy-6-(methoxyamino)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]ethanone has a molecular weight of 372.39 g/mol, XLogP of 3.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[(1S,9R)-5-hydroxy-6-(methoxyamino)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]ethanone is sourced from PubChem (CID 126493718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).