(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

C17H19F2N3O2 — CID 171761582

IUPAC(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
SMILESCCC(F)(F)C(C)(C)C(=O)N1C[C@@H]2C[C@H]1c1cncc(C#N)c1O2
InChIInChI=1S/C17H19F2N3O2/c1-4-17(18,19)16(2,3)15(23)22-9-11-5-13(22)12-8-21-7-10(6-20)14(12)24-11/h7-8,11,13H,4-5,9H2,1-3H3/t11-,13-/m0/s1
InChIKeyZJXBTRQLTFYIIH-AAEUAGOBSA-N
MW335.35 g/mol
LogP3.06
Rot. Bonds3

About (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

(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 (PubChem CID 171761582) has the molecular formula C17H19F2N3O2 and a molecular weight of 335.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171761582
Molecular FormulaC17H19F2N3O2
Molecular Weight335.35 g/mol
Exact Mass335.14
IUPAC Name(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
SMILESCCC(F)(F)C(C)(C)C(=O)N1C[C@@H]2C[C@H]1c1cncc(C#N)c1O2
InChIInChI=1S/C17H19F2N3O2/c1-4-17(18,19)16(2,3)15(23)22-9-11-5-13(22)12-8-21-7-10(6-20)14(12)24-11/h7-8,11,13H,4-5,9H2,1-3H3/t11-,13-/m0/s1
InChIKeyZJXBTRQLTFYIIH-AAEUAGOBSA-N
XLogP3.06
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(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-dimethylpentanoyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile?
The InChIKey is ZJXBTRQLTFYIIH-AAEUAGOBSA-N. The full InChI is InChI=1S/C17H19F2N3O2/c1-4-17(18,19)16(2,3)15(23)22-9-11-5-13(22)12-8-21-7-10(6-20)14(12)24-11/h7-8,11,13H,4-5,9H2,1-3H3/t11-,13-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 335.35 g/mol, XLogP of 3.06, 3 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-dimethylpentanoyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile is sourced from PubChem (CID 171761582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).