12,12-dideuterio-2-[4-(2-deuteriopyrrolidin-2-yl)-3-fluorophenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

C21H19FN2O2 — CID 165108492

IUPAC12,12-dideuterio-2-[4-(2-deuteriopyrrolidin-2-yl)-3-fluorophenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILES[2H]C1(c2ccc(-c3[nH]c4cccc5c4c3C([2H])([2H])OCC5=O)cc2F)CCCN1
InChIInChI=1S/C21H19FN2O2/c22-16-9-12(6-7-13(16)17-5-2-8-23-17)21-15-10-26-11-19(25)14-3-1-4-18(24-21)20(14)15/h1,3-4,6-7,9,17,23-24H,2,5,8,10-11H2/i10D2,17D
InChIKeyHDXPXKUDWWISDE-HTTWDFOLSA-N
MW353.41 g/mol
LogP4.11
Rot. Bonds2

About 12,12-dideuterio-2-[4-(2-deuteriopyrrolidin-2-yl)-3-fluorophenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

12,12-dideuterio-2-[4-(2-deuteriopyrrolidin-2-yl)-3-fluorophenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (PubChem CID 165108492) has the molecular formula C21H19FN2O2 and a molecular weight of 353.41 g/mol. Its IUPAC name is 12,12-dideuterio-2-[4-(2-deuteriopyrrolidin-2-yl)-3-fluorophenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name12,12-dideuterio-2-[4-(2-deuteriopyrrolidin-2-yl)-3-fluorophenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
PubChem CID165108492
Molecular FormulaC21H19FN2O2
Molecular Weight353.41 g/mol
Exact Mass353.16
IUPAC Name12,12-dideuterio-2-[4-(2-deuteriopyrrolidin-2-yl)-3-fluorophenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILES[2H]C1(c2ccc(-c3[nH]c4cccc5c4c3C([2H])([2H])OCC5=O)cc2F)CCCN1
InChIInChI=1S/C21H19FN2O2/c22-16-9-12(6-7-13(16)17-5-2-8-23-17)21-15-10-26-11-19(25)14-3-1-4-18(24-21)20(14)15/h1,3-4,6-7,9,17,23-24H,2,5,8,10-11H2/i10D2,17D
InChIKeyHDXPXKUDWWISDE-HTTWDFOLSA-N
XLogP4.11
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 12,12-dideuterio-2-[4-(2-deuteriopyrrolidin-2-yl)-3-fluorophenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,12-dideuterio-2-[4-(2-deuteriopyrrolidin-2-yl)-3-fluorophenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The IUPAC name of 12,12-dideuterio-2-[4-(2-deuteriopyrrolidin-2-yl)-3-fluorophenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (CID 165108492) is 12,12-dideuterio-2-[4-(2-deuteriopyrrolidin-2-yl)-3-fluorophenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 12,12-dideuterio-2-[4-(2-deuteriopyrrolidin-2-yl)-3-fluorophenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 12,12-dideuterio-2-[4-(2-deuteriopyrrolidin-2-yl)-3-fluorophenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is [2H]C1(c2ccc(-c3[nH]c4cccc5c4c3C([2H])([2H])OCC5=O)cc2F)CCCN1.
What is the InChIKey of 12,12-dideuterio-2-[4-(2-deuteriopyrrolidin-2-yl)-3-fluorophenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The InChIKey is HDXPXKUDWWISDE-HTTWDFOLSA-N. The full InChI is InChI=1S/C21H19FN2O2/c22-16-9-12(6-7-13(16)17-5-2-8-23-17)21-15-10-26-11-19(25)14-3-1-4-18(24-21)20(14)15/h1,3-4,6-7,9,17,23-24H,2,5,8,10-11H2/i10D2,17D.
What are the key properties of 12,12-dideuterio-2-[4-(2-deuteriopyrrolidin-2-yl)-3-fluorophenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
12,12-dideuterio-2-[4-(2-deuteriopyrrolidin-2-yl)-3-fluorophenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one has a molecular weight of 353.41 g/mol, XLogP of 4.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-dideuterio-2-[4-(2-deuteriopyrrolidin-2-yl)-3-fluorophenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 165108492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).