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

C16H17F2N3O2 — CID 166099914

IUPAC(1S,9S)-11-(3,3-difluoro-2,2-dimethylpropanoyl)-5-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-6-carbonitrile
SMILESCc1ncc2c(c1C#N)O[C@H]1C[C@@H]2N(C(=O)C(C)(C)C(F)F)C1
InChIInChI=1S/C16H17F2N3O2/c1-8-10(5-19)13-11(6-20-8)12-4-9(23-13)7-21(12)15(22)16(2,3)14(17)18/h6,9,12,14H,4,7H2,1-3H3/t9-,12-/m0/s1
InChIKeyZMYXPDCAOMSBHE-CABZTGNLSA-N
MW321.33 g/mol
LogP2.59
Rot. Bonds2

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

(1S,9S)-11-(3,3-difluoro-2,2-dimethylpropanoyl)-5-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-6-carbonitrile (PubChem CID 166099914) 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-dimethylpropanoyl)-5-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-6-carbonitrile.

Molecular Properties

Compound Name(1S,9S)-11-(3,3-difluoro-2,2-dimethylpropanoyl)-5-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-6-carbonitrile
PubChem CID166099914
Molecular FormulaC16H17F2N3O2
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name(1S,9S)-11-(3,3-difluoro-2,2-dimethylpropanoyl)-5-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-6-carbonitrile
SMILESCc1ncc2c(c1C#N)O[C@H]1C[C@@H]2N(C(=O)C(C)(C)C(F)F)C1
InChIInChI=1S/C16H17F2N3O2/c1-8-10(5-19)13-11(6-20-8)12-4-9(23-13)7-21(12)15(22)16(2,3)14(17)18/h6,9,12,14H,4,7H2,1-3H3/t9-,12-/m0/s1
InChIKeyZMYXPDCAOMSBHE-CABZTGNLSA-N
XLogP2.59
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 ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-(3,3-difluoro-2,2-dimethylpropanoyl)-5-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-6-carbonitrile?
The IUPAC name of (1S,9S)-11-(3,3-difluoro-2,2-dimethylpropanoyl)-5-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-6-carbonitrile (CID 166099914) is (1S,9S)-11-(3,3-difluoro-2,2-dimethylpropanoyl)-5-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-6-carbonitrile.
What is the SMILES notation for (1S,9S)-11-(3,3-difluoro-2,2-dimethylpropanoyl)-5-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-6-carbonitrile?
The canonical SMILES for (1S,9S)-11-(3,3-difluoro-2,2-dimethylpropanoyl)-5-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-6-carbonitrile is Cc1ncc2c(c1C#N)O[C@H]1C[C@@H]2N(C(=O)C(C)(C)C(F)F)C1.
What is the InChIKey of (1S,9S)-11-(3,3-difluoro-2,2-dimethylpropanoyl)-5-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-6-carbonitrile?
The InChIKey is ZMYXPDCAOMSBHE-CABZTGNLSA-N. The full InChI is InChI=1S/C16H17F2N3O2/c1-8-10(5-19)13-11(6-20-8)12-4-9(23-13)7-21(12)15(22)16(2,3)14(17)18/h6,9,12,14H,4,7H2,1-3H3/t9-,12-/m0/s1.
What are the key properties of (1S,9S)-11-(3,3-difluoro-2,2-dimethylpropanoyl)-5-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-6-carbonitrile?
(1S,9S)-11-(3,3-difluoro-2,2-dimethylpropanoyl)-5-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-6-carbonitrile has a molecular weight of 321.33 g/mol, XLogP of 2.59, 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-dimethylpropanoyl)-5-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-6-carbonitrile is sourced from PubChem (CID 166099914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).