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

C19H21F2N5O3 — CID 142395924

IUPAC1-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-pyrazol-1-yl-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol
SMILESCC(C)(O)C(F)(F)Oc1ccc(-n2cccn2)c2oc(N3CC4CC(C3)N4)nc12
InChIInChI=1S/C19H21F2N5O3/c1-18(2,27)19(20,21)29-14-5-4-13(26-7-3-6-22-26)16-15(14)24-17(28-16)25-9-11-8-12(10-25)23-11/h3-7,11-12,23,27H,8-10H2,1-2H3
InChIKeyBPZQFNWJYLGYNY-UHFFFAOYSA-N
MW405.41 g/mol
LogP2.31
Rot. Bonds5

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

1-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-pyrazol-1-yl-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol (PubChem CID 142395924) has the molecular formula C19H21F2N5O3 and a molecular weight of 405.41 g/mol. Its IUPAC name is 1-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-pyrazol-1-yl-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-pyrazol-1-yl-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol
PubChem CID142395924
Molecular FormulaC19H21F2N5O3
Molecular Weight405.41 g/mol
Exact Mass405.16
IUPAC Name1-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-pyrazol-1-yl-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol
SMILESCC(C)(O)C(F)(F)Oc1ccc(-n2cccn2)c2oc(N3CC4CC(C3)N4)nc12
InChIInChI=1S/C19H21F2N5O3/c1-18(2,27)19(20,21)29-14-5-4-13(26-7-3-6-22-26)16-15(14)24-17(28-16)25-9-11-8-12(10-25)23-11/h3-7,11-12,23,27H,8-10H2,1-2H3
InChIKeyBPZQFNWJYLGYNY-UHFFFAOYSA-N
XLogP2.31
TPSA88.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-pyrazol-1-yl-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-pyrazol-1-yl-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol?
The IUPAC name of 1-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-pyrazol-1-yl-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol (CID 142395924) is 1-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-pyrazol-1-yl-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol.
What is the SMILES notation for 1-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-pyrazol-1-yl-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol?
The canonical SMILES for 1-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-pyrazol-1-yl-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol is CC(C)(O)C(F)(F)Oc1ccc(-n2cccn2)c2oc(N3CC4CC(C3)N4)nc12.
What is the InChIKey of 1-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-pyrazol-1-yl-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol?
The InChIKey is BPZQFNWJYLGYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N5O3/c1-18(2,27)19(20,21)29-14-5-4-13(26-7-3-6-22-26)16-15(14)24-17(28-16)25-9-11-8-12(10-25)23-11/h3-7,11-12,23,27H,8-10H2,1-2H3.
What are the key properties of 1-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-pyrazol-1-yl-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol?
1-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-pyrazol-1-yl-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol has a molecular weight of 405.41 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-pyrazol-1-yl-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol is sourced from PubChem (CID 142395924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).