(1S,9S)-11-(3,3-difluoro-2,2-dimethylpropyl)-6-ethynyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

C16H18F2N2O — CID 175616884

IUPAC(1S,9S)-11-(3,3-difluoro-2,2-dimethylpropyl)-6-ethynyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
SMILESC#Cc1cncc2c1O[C@H]1C[C@@H]2N(CC(C)(C)C(F)F)C1
InChIInChI=1S/C16H18F2N2O/c1-4-10-6-19-7-12-13-5-11(21-14(10)12)8-20(13)9-16(2,3)15(17)18/h1,6-7,11,13,15H,5,8-9H2,2-3H3/t11-,13-/m0/s1
InChIKeyRSCVSSPSRFXCCU-AAEUAGOBSA-N
MW292.33 g/mol
LogP2.86
Rot. Bonds3

About (1S,9S)-11-(3,3-difluoro-2,2-dimethylpropyl)-6-ethynyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

(1S,9S)-11-(3,3-difluoro-2,2-dimethylpropyl)-6-ethynyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (PubChem CID 175616884) has the molecular formula C16H18F2N2O and a molecular weight of 292.33 g/mol. Its IUPAC name is (1S,9S)-11-(3,3-difluoro-2,2-dimethylpropyl)-6-ethynyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.

Molecular Properties

Compound Name(1S,9S)-11-(3,3-difluoro-2,2-dimethylpropyl)-6-ethynyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
PubChem CID175616884
Molecular FormulaC16H18F2N2O
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name(1S,9S)-11-(3,3-difluoro-2,2-dimethylpropyl)-6-ethynyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
SMILESC#Cc1cncc2c1O[C@H]1C[C@@H]2N(CC(C)(C)C(F)F)C1
InChIInChI=1S/C16H18F2N2O/c1-4-10-6-19-7-12-13-5-11(21-14(10)12)8-20(13)9-16(2,3)15(17)18/h1,6-7,11,13,15H,5,8-9H2,2-3H3/t11-,13-/m0/s1
InChIKeyRSCVSSPSRFXCCU-AAEUAGOBSA-N
XLogP2.86
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.86
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 (1S,9S)-11-(3,3-difluoro-2,2-dimethylpropyl)-6-ethynyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The IUPAC name of (1S,9S)-11-(3,3-difluoro-2,2-dimethylpropyl)-6-ethynyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (CID 175616884) is (1S,9S)-11-(3,3-difluoro-2,2-dimethylpropyl)-6-ethynyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.
What is the SMILES notation for (1S,9S)-11-(3,3-difluoro-2,2-dimethylpropyl)-6-ethynyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The canonical SMILES for (1S,9S)-11-(3,3-difluoro-2,2-dimethylpropyl)-6-ethynyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is C#Cc1cncc2c1O[C@H]1C[C@@H]2N(CC(C)(C)C(F)F)C1.
What is the InChIKey of (1S,9S)-11-(3,3-difluoro-2,2-dimethylpropyl)-6-ethynyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The InChIKey is RSCVSSPSRFXCCU-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H18F2N2O/c1-4-10-6-19-7-12-13-5-11(21-14(10)12)8-20(13)9-16(2,3)15(17)18/h1,6-7,11,13,15H,5,8-9H2,2-3H3/t11-,13-/m0/s1.
What are the key properties of (1S,9S)-11-(3,3-difluoro-2,2-dimethylpropyl)-6-ethynyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
(1S,9S)-11-(3,3-difluoro-2,2-dimethylpropyl)-6-ethynyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene has a molecular weight of 292.33 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-(3,3-difluoro-2,2-dimethylpropyl)-6-ethynyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 175616884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).