2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-pyrazol-1-yl-1,3-benzoxazol-4-yl]oxy]-2,2-difluoroethanol

C17H17F2N5O3 — CID 142396061

IUPAC2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-pyrazol-1-yl-1,3-benzoxazol-4-yl]oxy]-2,2-difluoroethanol
SMILESOCC(F)(F)Oc1ccc(-n2cccn2)c2oc(N3CC4CC(C3)N4)nc12
InChIInChI=1S/C17H17F2N5O3/c18-17(19,9-25)27-13-3-2-12(24-5-1-4-20-24)15-14(13)22-16(26-15)23-7-10-6-11(8-23)21-10/h1-5,10-11,21,25H,6-9H2
InChIKeyBNDWLVUBLVUWMV-UHFFFAOYSA-N
MW377.35 g/mol
LogP1.53
Rot. Bonds5

About 2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-pyrazol-1-yl-1,3-benzoxazol-4-yl]oxy]-2,2-difluoroethanol

2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-pyrazol-1-yl-1,3-benzoxazol-4-yl]oxy]-2,2-difluoroethanol (PubChem CID 142396061) has the molecular formula C17H17F2N5O3 and a molecular weight of 377.35 g/mol. Its IUPAC name is 2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-pyrazol-1-yl-1,3-benzoxazol-4-yl]oxy]-2,2-difluoroethanol.

Molecular Properties

Compound Name2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-pyrazol-1-yl-1,3-benzoxazol-4-yl]oxy]-2,2-difluoroethanol
PubChem CID142396061
Molecular FormulaC17H17F2N5O3
Molecular Weight377.35 g/mol
Exact Mass377.13
IUPAC Name2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-pyrazol-1-yl-1,3-benzoxazol-4-yl]oxy]-2,2-difluoroethanol
SMILESOCC(F)(F)Oc1ccc(-n2cccn2)c2oc(N3CC4CC(C3)N4)nc12
InChIInChI=1S/C17H17F2N5O3/c18-17(19,9-25)27-13-3-2-12(24-5-1-4-20-24)15-14(13)22-16(26-15)23-7-10-6-11(8-23)21-10/h1-5,10-11,21,25H,6-9H2
InChIKeyBNDWLVUBLVUWMV-UHFFFAOYSA-N
XLogP1.53
TPSA88.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-pyrazol-1-yl-1,3-benzoxazol-4-yl]oxy]-2,2-difluoroethanol 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 2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-pyrazol-1-yl-1,3-benzoxazol-4-yl]oxy]-2,2-difluoroethanol?
The IUPAC name of 2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-pyrazol-1-yl-1,3-benzoxazol-4-yl]oxy]-2,2-difluoroethanol (CID 142396061) is 2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-pyrazol-1-yl-1,3-benzoxazol-4-yl]oxy]-2,2-difluoroethanol.
What is the SMILES notation for 2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-pyrazol-1-yl-1,3-benzoxazol-4-yl]oxy]-2,2-difluoroethanol?
The canonical SMILES for 2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-pyrazol-1-yl-1,3-benzoxazol-4-yl]oxy]-2,2-difluoroethanol is OCC(F)(F)Oc1ccc(-n2cccn2)c2oc(N3CC4CC(C3)N4)nc12.
What is the InChIKey of 2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-pyrazol-1-yl-1,3-benzoxazol-4-yl]oxy]-2,2-difluoroethanol?
The InChIKey is BNDWLVUBLVUWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N5O3/c18-17(19,9-25)27-13-3-2-12(24-5-1-4-20-24)15-14(13)22-16(26-15)23-7-10-6-11(8-23)21-10/h1-5,10-11,21,25H,6-9H2.
What are the key properties of 2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-pyrazol-1-yl-1,3-benzoxazol-4-yl]oxy]-2,2-difluoroethanol?
2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-pyrazol-1-yl-1,3-benzoxazol-4-yl]oxy]-2,2-difluoroethanol has a molecular weight of 377.35 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-pyrazol-1-yl-1,3-benzoxazol-4-yl]oxy]-2,2-difluoroethanol is sourced from PubChem (CID 142396061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).