(1S,5S,8R,9S)-7-methyl-10-(trifluoromethyl)-3-oxa-7-azatetracyclo[7.2.2.25,8.01,5]pentadeca-10,12,14-trien-6-one

C15H14F3NO2 — CID 132561796

IUPAC(1S,5S,8R,9S)-7-methyl-10-(trifluoromethyl)-3-oxa-7-azatetracyclo[7.2.2.25,8.01,5]pentadeca-10,12,14-trien-6-one
SMILESCN1C(=O)[C@@]23C=C[C@@H]1[C@H]1C=C[C@@]2(C=C1C(F)(F)F)COC3
InChIInChI=1S/C15H14F3NO2/c1-19-11-3-5-14(12(19)20)8-21-7-13(14)4-2-9(11)10(6-13)15(16,17)18/h2-6,9,11H,7-8H2,1H3/t9-,11+,13+,14-/m0/s1
InChIKeyRNPIZIZZQAJWFM-FRJFDASCSA-N
MW297.28 g/mol
LogP2.07
Rot. Bonds

About (1S,5S,8R,9S)-7-methyl-10-(trifluoromethyl)-3-oxa-7-azatetracyclo[7.2.2.25,8.01,5]pentadeca-10,12,14-trien-6-one

(1S,5S,8R,9S)-7-methyl-10-(trifluoromethyl)-3-oxa-7-azatetracyclo[7.2.2.25,8.01,5]pentadeca-10,12,14-trien-6-one (PubChem CID 132561796) has the molecular formula C15H14F3NO2 and a molecular weight of 297.28 g/mol. Its IUPAC name is (1S,5S,8R,9S)-7-methyl-10-(trifluoromethyl)-3-oxa-7-azatetracyclo[7.2.2.25,8.01,5]pentadeca-10,12,14-trien-6-one.

Molecular Properties

Compound Name(1S,5S,8R,9S)-7-methyl-10-(trifluoromethyl)-3-oxa-7-azatetracyclo[7.2.2.25,8.01,5]pentadeca-10,12,14-trien-6-one
PubChem CID132561796
Molecular FormulaC15H14F3NO2
Molecular Weight297.28 g/mol
Exact Mass297.10
IUPAC Name(1S,5S,8R,9S)-7-methyl-10-(trifluoromethyl)-3-oxa-7-azatetracyclo[7.2.2.25,8.01,5]pentadeca-10,12,14-trien-6-one
SMILESCN1C(=O)[C@@]23C=C[C@@H]1[C@H]1C=C[C@@]2(C=C1C(F)(F)F)COC3
InChIInChI=1S/C15H14F3NO2/c1-19-11-3-5-14(12(19)20)8-21-7-13(14)4-2-9(11)10(6-13)15(16,17)18/h2-6,9,11H,7-8H2,1H3/t9-,11+,13+,14-/m0/s1
InChIKeyRNPIZIZZQAJWFM-FRJFDASCSA-N
XLogP2.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,5S,8R,9S)-7-methyl-10-(trifluoromethyl)-3-oxa-7-azatetracyclo[7.2.2.25,8.01,5]pentadeca-10,12,14-trien-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,8R,9S)-7-methyl-10-(trifluoromethyl)-3-oxa-7-azatetracyclo[7.2.2.25,8.01,5]pentadeca-10,12,14-trien-6-one?
The IUPAC name of (1S,5S,8R,9S)-7-methyl-10-(trifluoromethyl)-3-oxa-7-azatetracyclo[7.2.2.25,8.01,5]pentadeca-10,12,14-trien-6-one (CID 132561796) is (1S,5S,8R,9S)-7-methyl-10-(trifluoromethyl)-3-oxa-7-azatetracyclo[7.2.2.25,8.01,5]pentadeca-10,12,14-trien-6-one.
What is the SMILES notation for (1S,5S,8R,9S)-7-methyl-10-(trifluoromethyl)-3-oxa-7-azatetracyclo[7.2.2.25,8.01,5]pentadeca-10,12,14-trien-6-one?
The canonical SMILES for (1S,5S,8R,9S)-7-methyl-10-(trifluoromethyl)-3-oxa-7-azatetracyclo[7.2.2.25,8.01,5]pentadeca-10,12,14-trien-6-one is CN1C(=O)[C@@]23C=C[C@@H]1[C@H]1C=C[C@@]2(C=C1C(F)(F)F)COC3.
What is the InChIKey of (1S,5S,8R,9S)-7-methyl-10-(trifluoromethyl)-3-oxa-7-azatetracyclo[7.2.2.25,8.01,5]pentadeca-10,12,14-trien-6-one?
The InChIKey is RNPIZIZZQAJWFM-FRJFDASCSA-N. The full InChI is InChI=1S/C15H14F3NO2/c1-19-11-3-5-14(12(19)20)8-21-7-13(14)4-2-9(11)10(6-13)15(16,17)18/h2-6,9,11H,7-8H2,1H3/t9-,11+,13+,14-/m0/s1.
What are the key properties of (1S,5S,8R,9S)-7-methyl-10-(trifluoromethyl)-3-oxa-7-azatetracyclo[7.2.2.25,8.01,5]pentadeca-10,12,14-trien-6-one?
(1S,5S,8R,9S)-7-methyl-10-(trifluoromethyl)-3-oxa-7-azatetracyclo[7.2.2.25,8.01,5]pentadeca-10,12,14-trien-6-one has a molecular weight of 297.28 g/mol, XLogP of 2.07, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,8R,9S)-7-methyl-10-(trifluoromethyl)-3-oxa-7-azatetracyclo[7.2.2.25,8.01,5]pentadeca-10,12,14-trien-6-one is sourced from PubChem (CID 132561796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).