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

C16H17F2N3O2 — CID 171761594

IUPAC(1S,9S)-11-(3,3-difluoro-2,2-dimethylbutanoyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
SMILESCC(F)(F)C(C)(C)C(=O)N1C[C@@H]2C[C@H]1c1cncc(C#N)c1O2
InChIInChI=1S/C16H17F2N3O2/c1-15(2,16(3,17)18)14(22)21-8-10-4-12(21)11-7-20-6-9(5-19)13(11)23-10/h6-7,10,12H,4,8H2,1-3H3/t10-,12-/m0/s1
InChIKeyHKTNOONHLRYSPG-JQWIXIFHSA-N
MW321.33 g/mol
LogP2.67
Rot. Bonds2

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

(1S,9S)-11-(3,3-difluoro-2,2-dimethylbutanoyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile (PubChem CID 171761594) has the molecular formula C16H17F2N3O2 and a molecular weight of 321.33 g/mol. Its IUPAC name is (1S,9S)-11-(3,3-difluoro-2,2-dimethylbutanoyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile.

Molecular Properties

Compound Name(1S,9S)-11-(3,3-difluoro-2,2-dimethylbutanoyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
PubChem CID171761594
Molecular FormulaC16H17F2N3O2
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name(1S,9S)-11-(3,3-difluoro-2,2-dimethylbutanoyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
SMILESCC(F)(F)C(C)(C)C(=O)N1C[C@@H]2C[C@H]1c1cncc(C#N)c1O2
InChIInChI=1S/C16H17F2N3O2/c1-15(2,16(3,17)18)14(22)21-8-10-4-12(21)11-7-20-6-9(5-19)13(11)23-10/h6-7,10,12H,4,8H2,1-3H3/t10-,12-/m0/s1
InChIKeyHKTNOONHLRYSPG-JQWIXIFHSA-N
XLogP2.67
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,9S)-11-(3,3-difluoro-2,2-dimethylbutanoyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-(3,3-difluoro-2,2-dimethylbutanoyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile?
The IUPAC name of (1S,9S)-11-(3,3-difluoro-2,2-dimethylbutanoyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile (CID 171761594) is (1S,9S)-11-(3,3-difluoro-2,2-dimethylbutanoyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile.
What is the SMILES notation for (1S,9S)-11-(3,3-difluoro-2,2-dimethylbutanoyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile?
The canonical SMILES for (1S,9S)-11-(3,3-difluoro-2,2-dimethylbutanoyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile is CC(F)(F)C(C)(C)C(=O)N1C[C@@H]2C[C@H]1c1cncc(C#N)c1O2.
What is the InChIKey of (1S,9S)-11-(3,3-difluoro-2,2-dimethylbutanoyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile?
The InChIKey is HKTNOONHLRYSPG-JQWIXIFHSA-N. The full InChI is InChI=1S/C16H17F2N3O2/c1-15(2,16(3,17)18)14(22)21-8-10-4-12(21)11-7-20-6-9(5-19)13(11)23-10/h6-7,10,12H,4,8H2,1-3H3/t10-,12-/m0/s1.
What are the key properties of (1S,9S)-11-(3,3-difluoro-2,2-dimethylbutanoyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile?
(1S,9S)-11-(3,3-difluoro-2,2-dimethylbutanoyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile has a molecular weight of 321.33 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-(3,3-difluoro-2,2-dimethylbutanoyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile is sourced from PubChem (CID 171761594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).