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

C19H22F2N2O2 — CID 166100007

IUPAC3,3-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
SMILESCC(C)C#Cc1cncc2c1O[C@H]1C[C@@H]2N(C(=O)C(C)(C)C(F)F)C1
InChIInChI=1S/C19H22F2N2O2/c1-11(2)5-6-12-8-22-9-14-15-7-13(25-16(12)14)10-23(15)18(24)19(3,4)17(20)21/h8-9,11,13,15,17H,7,10H2,1-4H3/t13-,15-/m0/s1
InChIKeyZKOPEDCAWZHOMW-ZFWWWQNUSA-N
MW348.39 g/mol
LogP3.41
Rot. Bonds2

About 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

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 (PubChem CID 166100007) has the molecular formula C19H22F2N2O2 and a molecular weight of 348.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,3-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
PubChem CID166100007
Molecular FormulaC19H22F2N2O2
Molecular Weight348.39 g/mol
Exact Mass348.16
IUPAC Name3,3-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
SMILESCC(C)C#Cc1cncc2c1O[C@H]1C[C@@H]2N(C(=O)C(C)(C)C(F)F)C1
InChIInChI=1S/C19H22F2N2O2/c1-11(2)5-6-12-8-22-9-14-15-7-13(25-16(12)14)10-23(15)18(24)19(3,4)17(20)21/h8-9,11,13,15,17H,7,10H2,1-4H3/t13-,15-/m0/s1
InChIKeyZKOPEDCAWZHOMW-ZFWWWQNUSA-N
XLogP3.41
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C#Cc1cncc2c1O[C@H]1C[C@@H]2N(C(=O)C(C)(C)C(F)F)C1.
What is the InChIKey of 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?
The InChIKey is ZKOPEDCAWZHOMW-ZFWWWQNUSA-N. The full InChI is InChI=1S/C19H22F2N2O2/c1-11(2)5-6-12-8-22-9-14-15-7-13(25-16(12)14)10-23(15)18(24)19(3,4)17(20)21/h8-9,11,13,15,17H,7,10H2,1-4H3/t13-,15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 348.39 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166100007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).