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

C24H20F2N4O2 — CID 166099944

IUPAC3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-(2-quinoxalin-6-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#Cc3ccc4nccnc4c3)c1O2)C(F)F
InChIInChI=1S/C24H20F2N4O2/c1-24(2,22(25)26)23(31)30-13-16-10-20(30)17-12-27-11-15(21(17)32-16)5-3-14-4-6-18-19(9-14)29-8-7-28-18/h4,6-9,11-12,16,20,22H,10,13H2,1-2H3/t16-,20-/m0/s1
InChIKeyXPARRYZCYDGTGT-JXFKEZNVSA-N
MW434.45 g/mol
LogP3.75
Rot. Bonds2

About 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-(2-quinoxalin-6-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-quinoxalin-6-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one (PubChem CID 166099944) has the molecular formula C24H20F2N4O2 and a molecular weight of 434.45 g/mol. Its IUPAC name is 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-(2-quinoxalin-6-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-quinoxalin-6-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one
PubChem CID166099944
Molecular FormulaC24H20F2N4O2
Molecular Weight434.45 g/mol
Exact Mass434.16
IUPAC Name3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-(2-quinoxalin-6-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#Cc3ccc4nccnc4c3)c1O2)C(F)F
InChIInChI=1S/C24H20F2N4O2/c1-24(2,22(25)26)23(31)30-13-16-10-20(30)17-12-27-11-15(21(17)32-16)5-3-14-4-6-18-19(9-14)29-8-7-28-18/h4,6-9,11-12,16,20,22H,10,13H2,1-2H3/t16-,20-/m0/s1
InChIKeyXPARRYZCYDGTGT-JXFKEZNVSA-N
XLogP3.75
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-(2-quinoxalin-6-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-quinoxalin-6-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-quinoxalin-6-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one (CID 166099944) is 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-(2-quinoxalin-6-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-quinoxalin-6-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-quinoxalin-6-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#Cc3ccc4nccnc4c3)c1O2)C(F)F.
What is the InChIKey of 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-(2-quinoxalin-6-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 XPARRYZCYDGTGT-JXFKEZNVSA-N. The full InChI is InChI=1S/C24H20F2N4O2/c1-24(2,22(25)26)23(31)30-13-16-10-20(30)17-12-27-11-15(21(17)32-16)5-3-14-4-6-18-19(9-14)29-8-7-28-18/h4,6-9,11-12,16,20,22H,10,13H2,1-2H3/t16-,20-/m0/s1.
What are the key properties of 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-(2-quinoxalin-6-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-quinoxalin-6-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 434.45 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-(2-quinoxalin-6-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 166099944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).