(1R,9R,12S)-11-(3,3-difluoro-2,2-dimethylpropanoyl)-12-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile

C16H17F2N3O2 — CID 166099912

IUPAC(1R,9R,12S)-11-(3,3-difluoro-2,2-dimethylpropanoyl)-12-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
SMILESC[C@@H]1[C@@H]2CN(C(=O)C(C)(C)C(F)F)[C@H]1c1cncc(C#N)c1O2
InChIInChI=1S/C16H17F2N3O2/c1-8-11-7-21(15(22)16(2,3)14(17)18)12(8)10-6-20-5-9(4-19)13(10)23-11/h5-6,8,11-12,14H,7H2,1-3H3/t8-,11+,12-/m1/s1
InChIKeyHJPHLXPDJNPXQF-JFUSQASVSA-N
MW321.33 g/mol
LogP2.52
Rot. Bonds2

About (1R,9R,12S)-11-(3,3-difluoro-2,2-dimethylpropanoyl)-12-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile

(1R,9R,12S)-11-(3,3-difluoro-2,2-dimethylpropanoyl)-12-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile (PubChem CID 166099912) has the molecular formula C16H17F2N3O2 and a molecular weight of 321.33 g/mol. Its IUPAC name is (1R,9R,12S)-11-(3,3-difluoro-2,2-dimethylpropanoyl)-12-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile.

Molecular Properties

Compound Name(1R,9R,12S)-11-(3,3-difluoro-2,2-dimethylpropanoyl)-12-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
PubChem CID166099912
Molecular FormulaC16H17F2N3O2
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name(1R,9R,12S)-11-(3,3-difluoro-2,2-dimethylpropanoyl)-12-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
SMILESC[C@@H]1[C@@H]2CN(C(=O)C(C)(C)C(F)F)[C@H]1c1cncc(C#N)c1O2
InChIInChI=1S/C16H17F2N3O2/c1-8-11-7-21(15(22)16(2,3)14(17)18)12(8)10-6-20-5-9(4-19)13(10)23-11/h5-6,8,11-12,14H,7H2,1-3H3/t8-,11+,12-/m1/s1
InChIKeyHJPHLXPDJNPXQF-JFUSQASVSA-N
XLogP2.52
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 ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,9R,12S)-11-(3,3-difluoro-2,2-dimethylpropanoyl)-12-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile with MolForge

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Related Compounds

US11203600, Example 279
CID 135382857
US11203600, Example 52
CID 146443068
US11203600, Example 77
CID 146443092
(2S,5S)-4-(3,3-difluoro-2,2-dimethylpropanoyl)-2,3,4,5-tetrahydro-2,5-methanopyrido[3,4-f][1,4]oxazepine-9-carbonitrile
CID 166099887
US11203600, Example 274
CID 142476045
4-(3,3-difluoro-2,2-dimethylpropanoyl)-8-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
CID 142476005
3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one
CID 166099891
[(1S,9S)-6-(2-cyclopropylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methanone
CID 166099892
tert-butyl (1S,9S)-6-fluoro-5-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate
CID 166099896
[(1S,9S)-6-ethynyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanone
CID 166099898
tert-butyl 4-[(1S,9S)-6-cyano-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]-4-fluoropiperidine-1-carboxylate
CID 166099899
[(1S,9S)-6-bromo-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanone
CID 166099901

Frequently Asked Questions

What is the IUPAC name of (1R,9R,12S)-11-(3,3-difluoro-2,2-dimethylpropanoyl)-12-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile?
The IUPAC name of (1R,9R,12S)-11-(3,3-difluoro-2,2-dimethylpropanoyl)-12-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile (CID 166099912) is (1R,9R,12S)-11-(3,3-difluoro-2,2-dimethylpropanoyl)-12-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile.
What is the SMILES notation for (1R,9R,12S)-11-(3,3-difluoro-2,2-dimethylpropanoyl)-12-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile?
The canonical SMILES for (1R,9R,12S)-11-(3,3-difluoro-2,2-dimethylpropanoyl)-12-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile is C[C@@H]1[C@@H]2CN(C(=O)C(C)(C)C(F)F)[C@H]1c1cncc(C#N)c1O2.
What is the InChIKey of (1R,9R,12S)-11-(3,3-difluoro-2,2-dimethylpropanoyl)-12-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile?
The InChIKey is HJPHLXPDJNPXQF-JFUSQASVSA-N. The full InChI is InChI=1S/C16H17F2N3O2/c1-8-11-7-21(15(22)16(2,3)14(17)18)12(8)10-6-20-5-9(4-19)13(10)23-11/h5-6,8,11-12,14H,7H2,1-3H3/t8-,11+,12-/m1/s1.
What are the key properties of (1R,9R,12S)-11-(3,3-difluoro-2,2-dimethylpropanoyl)-12-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile?
(1R,9R,12S)-11-(3,3-difluoro-2,2-dimethylpropanoyl)-12-methyl-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 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,12S)-11-(3,3-difluoro-2,2-dimethylpropanoyl)-12-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile is sourced from PubChem (CID 166099912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).