1-[(1S,9S)-6-[2-(2,4-dimethylpyrimidin-5-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one

C22H22F2N4O2 — CID 171761457

IUPAC1-[(1S,9S)-6-[2-(2,4-dimethylpyrimidin-5-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one
SMILESCc1ncc(C#Cc2cncc3c2O[C@H]2C[C@@H]3N(C(=O)C(C)(C)C(F)F)C2)c(C)n1
InChIInChI=1S/C22H22F2N4O2/c1-12-14(9-26-13(2)27-12)5-6-15-8-25-10-17-18-7-16(30-19(15)17)11-28(18)21(29)22(3,4)20(23)24/h8-10,16,18,20H,7,11H2,1-4H3/t16-,18-/m0/s1
InChIKeyODTQHXRZVASWAX-WMZOPIPTSA-N
MW412.44 g/mol
LogP3.21
Rot. Bonds2

About 1-[(1S,9S)-6-[2-(2,4-dimethylpyrimidin-5-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one

1-[(1S,9S)-6-[2-(2,4-dimethylpyrimidin-5-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one (PubChem CID 171761457) has the molecular formula C22H22F2N4O2 and a molecular weight of 412.44 g/mol. Its IUPAC name is 1-[(1S,9S)-6-[2-(2,4-dimethylpyrimidin-5-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(1S,9S)-6-[2-(2,4-dimethylpyrimidin-5-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one
PubChem CID171761457
Molecular FormulaC22H22F2N4O2
Molecular Weight412.44 g/mol
Exact Mass412.17
IUPAC Name1-[(1S,9S)-6-[2-(2,4-dimethylpyrimidin-5-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one
SMILESCc1ncc(C#Cc2cncc3c2O[C@H]2C[C@@H]3N(C(=O)C(C)(C)C(F)F)C2)c(C)n1
InChIInChI=1S/C22H22F2N4O2/c1-12-14(9-26-13(2)27-12)5-6-15-8-25-10-17-18-7-16(30-19(15)17)11-28(18)21(29)22(3,4)20(23)24/h8-10,16,18,20H,7,11H2,1-4H3/t16-,18-/m0/s1
InChIKeyODTQHXRZVASWAX-WMZOPIPTSA-N
XLogP3.21
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

[(1S,9S)-6-(2-pyrimidin-5-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanone
CID 166099925
1-[(1S,9S)-6-ethynyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one
CID 166099978
3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-(3-methylbut-1-ynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one
CID 166100007
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
3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one
CID 171761388
[(1S,9S)-6-[2-(3-methylimidazol-4-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanone
CID 171761399
1-[(1S,9S)-6-(5,5-dimethylhex-1-ynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one
CID 171761401
(1S,9S)-11-[4-fluoro-1-(5-methoxypyrimidin-2-yl)piperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
CID 171761421
1-[(1S,9S)-6-(3-cyclohexylprop-1-ynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one
CID 171761424
3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-(2-pyrazin-2-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one
CID 171761428
(1S,9S)-11-[1-(4-cyanopyrimidin-2-yl)-4-fluoropiperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
CID 171761429
3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one
CID 171761431

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,9S)-6-[2-(2,4-dimethylpyrimidin-5-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(1S,9S)-6-[2-(2,4-dimethylpyrimidin-5-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one (CID 171761457) is 1-[(1S,9S)-6-[2-(2,4-dimethylpyrimidin-5-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(1S,9S)-6-[2-(2,4-dimethylpyrimidin-5-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(1S,9S)-6-[2-(2,4-dimethylpyrimidin-5-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one is Cc1ncc(C#Cc2cncc3c2O[C@H]2C[C@@H]3N(C(=O)C(C)(C)C(F)F)C2)c(C)n1.
What is the InChIKey of 1-[(1S,9S)-6-[2-(2,4-dimethylpyrimidin-5-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one?
The InChIKey is ODTQHXRZVASWAX-WMZOPIPTSA-N. The full InChI is InChI=1S/C22H22F2N4O2/c1-12-14(9-26-13(2)27-12)5-6-15-8-25-10-17-18-7-16(30-19(15)17)11-28(18)21(29)22(3,4)20(23)24/h8-10,16,18,20H,7,11H2,1-4H3/t16-,18-/m0/s1.
What are the key properties of 1-[(1S,9S)-6-[2-(2,4-dimethylpyrimidin-5-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one?
1-[(1S,9S)-6-[2-(2,4-dimethylpyrimidin-5-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one has a molecular weight of 412.44 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,9S)-6-[2-(2,4-dimethylpyrimidin-5-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one is sourced from PubChem (CID 171761457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).