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

C15H15F2N3O2 — CID 166099887

IUPAC(1S,9S)-11-(3,3-difluoro-2,2-dimethylpropanoyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
SMILESCC(C)(C(=O)N1C[C@@H]2C[C@H]1c1cncc(C#N)c1O2)C(F)F
InChIInChI=1S/C15H15F2N3O2/c1-15(2,13(16)17)14(21)20-7-9-3-11(20)10-6-19-5-8(4-18)12(10)22-9/h5-6,9,11,13H,3,7H2,1-2H3/t9-,11-/m0/s1
InChIKeySZIVRWFIJWGRAP-ONGXEEELSA-N
MW307.30 g/mol
LogP2.28
Rot. Bonds2

About (1S,9S)-11-(3,3-difluoro-2,2-dimethylpropanoyl)-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-dimethylpropanoyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile (PubChem CID 166099887) has the molecular formula C15H15F2N3O2 and a molecular weight of 307.30 g/mol. Its IUPAC name is (1S,9S)-11-(3,3-difluoro-2,2-dimethylpropanoyl)-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-dimethylpropanoyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
PubChem CID166099887
Molecular FormulaC15H15F2N3O2
Molecular Weight307.30 g/mol
Exact Mass307.11
IUPAC Name(1S,9S)-11-(3,3-difluoro-2,2-dimethylpropanoyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
SMILESCC(C)(C(=O)N1C[C@@H]2C[C@H]1c1cncc(C#N)c1O2)C(F)F
InChIInChI=1S/C15H15F2N3O2/c1-15(2,13(16)17)14(21)20-7-9-3-11(20)10-6-19-5-8(4-18)12(10)22-9/h5-6,9,11,13H,3,7H2,1-2H3/t9-,11-/m0/s1
InChIKeySZIVRWFIJWGRAP-ONGXEEELSA-N
XLogP2.28
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 52.28
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)-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-dimethylpropanoyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile (CID 166099887) is (1S,9S)-11-(3,3-difluoro-2,2-dimethylpropanoyl)-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-dimethylpropanoyl)-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-dimethylpropanoyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile is CC(C)(C(=O)N1C[C@@H]2C[C@H]1c1cncc(C#N)c1O2)C(F)F.
What is the InChIKey of (1S,9S)-11-(3,3-difluoro-2,2-dimethylpropanoyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile?
The InChIKey is SZIVRWFIJWGRAP-ONGXEEELSA-N. The full InChI is InChI=1S/C15H15F2N3O2/c1-15(2,13(16)17)14(21)20-7-9-3-11(20)10-6-19-5-8(4-18)12(10)22-9/h5-6,9,11,13H,3,7H2,1-2H3/t9-,11-/m0/s1.
What are the key properties of (1S,9S)-11-(3,3-difluoro-2,2-dimethylpropanoyl)-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-dimethylpropanoyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile has a molecular weight of 307.30 g/mol, XLogP of 2.28, 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)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile is sourced from PubChem (CID 166099887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).