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

C16H15F2N3O2 — CID 171761526

IUPAC(1S,9S)-11-[1-(difluoromethyl)cyclobutanecarbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
SMILESN#Cc1cncc2c1O[C@H]1C[C@@H]2N(C(=O)C2(C(F)F)CCC2)C1
InChIInChI=1S/C16H15F2N3O2/c17-14(18)16(2-1-3-16)15(22)21-8-10-4-12(21)11-7-20-6-9(5-19)13(11)23-10/h6-7,10,12,14H,1-4,8H2/t10-,12-/m0/s1
InChIKeyWKWGUDVZZJFKRA-JQWIXIFHSA-N
MW319.31 g/mol
LogP2.42
Rot. Bonds2

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

(1S,9S)-11-[1-(difluoromethyl)cyclobutanecarbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile (PubChem CID 171761526) has the molecular formula C16H15F2N3O2 and a molecular weight of 319.31 g/mol. Its IUPAC name is (1S,9S)-11-[1-(difluoromethyl)cyclobutanecarbonyl]-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-[1-(difluoromethyl)cyclobutanecarbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
PubChem CID171761526
Molecular FormulaC16H15F2N3O2
Molecular Weight319.31 g/mol
Exact Mass319.11
IUPAC Name(1S,9S)-11-[1-(difluoromethyl)cyclobutanecarbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
SMILESN#Cc1cncc2c1O[C@H]1C[C@@H]2N(C(=O)C2(C(F)F)CCC2)C1
InChIInChI=1S/C16H15F2N3O2/c17-14(18)16(2-1-3-16)15(22)21-8-10-4-12(21)11-7-20-6-9(5-19)13(11)23-10/h6-7,10,12,14H,1-4,8H2/t10-,12-/m0/s1
InChIKeyWKWGUDVZZJFKRA-JQWIXIFHSA-N
XLogP2.42
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,9S)-11-[1-(difluoromethyl)cyclobutanecarbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-[1-(difluoromethyl)cyclobutanecarbonyl]-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-[1-(difluoromethyl)cyclobutanecarbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile (CID 171761526) is (1S,9S)-11-[1-(difluoromethyl)cyclobutanecarbonyl]-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-[1-(difluoromethyl)cyclobutanecarbonyl]-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-[1-(difluoromethyl)cyclobutanecarbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile is N#Cc1cncc2c1O[C@H]1C[C@@H]2N(C(=O)C2(C(F)F)CCC2)C1.
What is the InChIKey of (1S,9S)-11-[1-(difluoromethyl)cyclobutanecarbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile?
The InChIKey is WKWGUDVZZJFKRA-JQWIXIFHSA-N. The full InChI is InChI=1S/C16H15F2N3O2/c17-14(18)16(2-1-3-16)15(22)21-8-10-4-12(21)11-7-20-6-9(5-19)13(11)23-10/h6-7,10,12,14H,1-4,8H2/t10-,12-/m0/s1.
What are the key properties of (1S,9S)-11-[1-(difluoromethyl)cyclobutanecarbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile?
(1S,9S)-11-[1-(difluoromethyl)cyclobutanecarbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile has a molecular weight of 319.31 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-[1-(difluoromethyl)cyclobutanecarbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile is sourced from PubChem (CID 171761526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).