3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-(2-pyridin-3-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one

C21H19F2N3O2 — CID 171761379

IUPAC3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-(2-pyridin-3-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one
SMILESCC(C)(C(=O)N1C[C@@H]2C[C@H]1c1cncc(C#Cc3cccnc3)c1O2)C(F)F
InChIInChI=1S/C21H19F2N3O2/c1-21(2,19(22)23)20(27)26-12-15-8-17(26)16-11-25-10-14(18(16)28-15)6-5-13-4-3-7-24-9-13/h3-4,7,9-11,15,17,19H,8,12H2,1-2H3/t15-,17-/m0/s1
InChIKeySTLXBKIIOGWAGY-RDJZCZTQSA-N
MW383.40 g/mol
LogP3.20
Rot. Bonds2

About 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-(2-pyridin-3-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one

3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-(2-pyridin-3-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one (PubChem CID 171761379) has the molecular formula C21H19F2N3O2 and a molecular weight of 383.40 g/mol. Its IUPAC name is 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-(2-pyridin-3-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one.

Molecular Properties

Compound Name3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-(2-pyridin-3-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one
PubChem CID171761379
Molecular FormulaC21H19F2N3O2
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-(2-pyridin-3-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one
SMILESCC(C)(C(=O)N1C[C@@H]2C[C@H]1c1cncc(C#Cc3cccnc3)c1O2)C(F)F
InChIInChI=1S/C21H19F2N3O2/c1-21(2,19(22)23)20(27)26-12-15-8-17(26)16-11-25-10-14(18(16)28-15)6-5-13-4-3-7-24-9-13/h3-4,7,9-11,15,17,19H,8,12H2,1-2H3/t15-,17-/m0/s1
InChIKeySTLXBKIIOGWAGY-RDJZCZTQSA-N
XLogP3.20
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-(2-pyridin-3-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-(2-pyridin-3-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one?
The IUPAC name of 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-(2-pyridin-3-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one (CID 171761379) is 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-(2-pyridin-3-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one.
What is the SMILES notation for 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-(2-pyridin-3-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one?
The canonical SMILES for 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-(2-pyridin-3-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one is CC(C)(C(=O)N1C[C@@H]2C[C@H]1c1cncc(C#Cc3cccnc3)c1O2)C(F)F.
What is the InChIKey of 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-(2-pyridin-3-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one?
The InChIKey is STLXBKIIOGWAGY-RDJZCZTQSA-N. The full InChI is InChI=1S/C21H19F2N3O2/c1-21(2,19(22)23)20(27)26-12-15-8-17(26)16-11-25-10-14(18(16)28-15)6-5-13-4-3-7-24-9-13/h3-4,7,9-11,15,17,19H,8,12H2,1-2H3/t15-,17-/m0/s1.
What are the key properties of 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-(2-pyridin-3-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one?
3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-(2-pyridin-3-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one has a molecular weight of 383.40 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-(2-pyridin-3-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one is sourced from PubChem (CID 171761379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).