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

C16H16F2N2O2 — CID 166099978

IUPAC1-[(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
SMILESC#Cc1cncc2c1O[C@H]1C[C@@H]2N(C(=O)C(C)(C)C(F)F)C1
InChIInChI=1S/C16H16F2N2O2/c1-4-9-6-19-7-11-12-5-10(22-13(9)11)8-20(12)15(21)16(2,3)14(17)18/h1,6-7,10,12,14H,5,8H2,2-3H3/t10-,12-/m0/s1
InChIKeyXPMNVZJOZGKASN-JQWIXIFHSA-N
MW306.31 g/mol
LogP2.39
Rot. Bonds2

About 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

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 (PubChem CID 166099978) has the molecular formula C16H16F2N2O2 and a molecular weight of 306.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID166099978
Molecular FormulaC16H16F2N2O2
Molecular Weight306.31 g/mol
Exact Mass306.12
IUPAC Name1-[(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
SMILESC#Cc1cncc2c1O[C@H]1C[C@@H]2N(C(=O)C(C)(C)C(F)F)C1
InChIInChI=1S/C16H16F2N2O2/c1-4-9-6-19-7-11-12-5-10(22-13(9)11)8-20(12)15(21)16(2,3)14(17)18/h1,6-7,10,12,14H,5,8H2,2-3H3/t10-,12-/m0/s1
InChIKeyXPMNVZJOZGKASN-JQWIXIFHSA-N
XLogP2.39
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 52.39
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#Cc1cncc2c1O[C@H]1C[C@@H]2N(C(=O)C(C)(C)C(F)F)C1.
What is the InChIKey of 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?
The InChIKey is XPMNVZJOZGKASN-JQWIXIFHSA-N. The full InChI is InChI=1S/C16H16F2N2O2/c1-4-9-6-19-7-11-12-5-10(22-13(9)11)8-20(12)15(21)16(2,3)14(17)18/h1,6-7,10,12,14H,5,8H2,2-3H3/t10-,12-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 306.31 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166099978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).