11-(3,3-difluoro-2,2-dimethylpropanoyl)-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile

C16H17F2N3O — CID 166099976

IUPAC11-(3,3-difluoro-2,2-dimethylpropanoyl)-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
SMILESCC(C)(C(=O)N1CC2Cc3c(C#N)cncc3C1C2)C(F)F
InChIInChI=1S/C16H17F2N3O/c1-16(2,14(17)18)15(22)21-8-9-3-11-10(5-19)6-20-7-12(11)13(21)4-9/h6-7,9,13-14H,3-4,8H2,1-2H3
InChIKeyHMYZOLDIKRRHMJ-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.69
Rot. Bonds2

About 11-(3,3-difluoro-2,2-dimethylpropanoyl)-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile

11-(3,3-difluoro-2,2-dimethylpropanoyl)-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile (PubChem CID 166099976) has the molecular formula C16H17F2N3O and a molecular weight of 305.33 g/mol. Its IUPAC name is 11-(3,3-difluoro-2,2-dimethylpropanoyl)-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile.

Molecular Properties

Compound Name11-(3,3-difluoro-2,2-dimethylpropanoyl)-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
PubChem CID166099976
Molecular FormulaC16H17F2N3O
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name11-(3,3-difluoro-2,2-dimethylpropanoyl)-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
SMILESCC(C)(C(=O)N1CC2Cc3c(C#N)cncc3C1C2)C(F)F
InChIInChI=1S/C16H17F2N3O/c1-16(2,14(17)18)15(22)21-8-9-3-11-10(5-19)6-20-7-12(11)13(21)4-9/h6-7,9,13-14H,3-4,8H2,1-2H3
InChIKeyHMYZOLDIKRRHMJ-UHFFFAOYSA-N
XLogP2.69
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(1S,9S)-11-(3,3-difluoro-2,2-dimethylpentanoyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
CID 171761582
1-[(1S,9S)-6-[2-(2-tert-butylpyrimidin-5-yl)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 171761592
1-[(1S,9S)-6-[2-(2,4-dimethylpyrimidin-5-yl)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 171761457
3,3-difluoro-1-[(1S,9S)-6-[2-(3-fluorophenyl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-2,2-dimethylpropan-1-one
CID 171761564
tert-butyl (1S,9S)-6-cyano-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate
CID 166099936
3,3-difluoro-1-[(1S,9S)-6-(2-imidazo[1,5-a]pyrimidin-3-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-2,2-dimethylpropan-1-one
CID 171761502
3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-(2-propoxypyrimidin-5-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one
CID 175616901
(1S,9S)-11-[1-(difluoromethyl)cyclobutanecarbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
CID 171761526
(1S,9S)-11-(3-propan-2-ylbicyclo[1.1.1]pentane-1-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
CID 171761414
(1S,9S)-11-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
CID 171761422
5-[(3R)-2-(3,3-difluoro-2,2-dimethylpropanoyl)-1,2-oxazolidin-3-yl]thiophene-2-carbonitrile
CID 129188707

Frequently Asked Questions

What is the IUPAC name of 11-(3,3-difluoro-2,2-dimethylpropanoyl)-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile?
The IUPAC name of 11-(3,3-difluoro-2,2-dimethylpropanoyl)-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile (CID 166099976) is 11-(3,3-difluoro-2,2-dimethylpropanoyl)-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile.
What is the SMILES notation for 11-(3,3-difluoro-2,2-dimethylpropanoyl)-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile?
The canonical SMILES for 11-(3,3-difluoro-2,2-dimethylpropanoyl)-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile is CC(C)(C(=O)N1CC2Cc3c(C#N)cncc3C1C2)C(F)F.
What is the InChIKey of 11-(3,3-difluoro-2,2-dimethylpropanoyl)-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile?
The InChIKey is HMYZOLDIKRRHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O/c1-16(2,14(17)18)15(22)21-8-9-3-11-10(5-19)6-20-7-12(11)13(21)4-9/h6-7,9,13-14H,3-4,8H2,1-2H3.
What are the key properties of 11-(3,3-difluoro-2,2-dimethylpropanoyl)-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile?
11-(3,3-difluoro-2,2-dimethylpropanoyl)-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile has a molecular weight of 305.33 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3,3-difluoro-2,2-dimethylpropanoyl)-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile is sourced from PubChem (CID 166099976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).