1-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(5-fluoro-2-pyridinyl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol

C22H23F3N4O3 — CID 142396195

IUPAC1-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(5-fluoro-2-pyridinyl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol
SMILESCC(C)(O)C(F)(F)Oc1ccc(-c2ccc(F)cn2)c2oc(N3CC4CCC(C3)N4)nc12
InChIInChI=1S/C22H23F3N4O3/c1-21(2,30)22(24,25)32-17-8-6-15(16-7-3-12(23)9-26-16)19-18(17)28-20(31-19)29-10-13-4-5-14(11-29)27-13/h3,6-9,13-14,27,30H,4-5,10-11H2,1-2H3
InChIKeyHPHJFDQKOHAVSY-UHFFFAOYSA-N
MW448.45 g/mol
LogP3.71
Rot. Bonds5

About 1-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(5-fluoro-2-pyridinyl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol

1-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(5-fluoro-2-pyridinyl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol (PubChem CID 142396195) has the molecular formula C22H23F3N4O3 and a molecular weight of 448.45 g/mol. Its IUPAC name is 1-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(5-fluoro-2-pyridinyl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(5-fluoro-2-pyridinyl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol
PubChem CID142396195
Molecular FormulaC22H23F3N4O3
Molecular Weight448.45 g/mol
Exact Mass448.17
IUPAC Name1-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(5-fluoro-2-pyridinyl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol
SMILESCC(C)(O)C(F)(F)Oc1ccc(-c2ccc(F)cn2)c2oc(N3CC4CCC(C3)N4)nc12
InChIInChI=1S/C22H23F3N4O3/c1-21(2,30)22(24,25)32-17-8-6-15(16-7-3-12(23)9-26-16)19-18(17)28-20(31-19)29-10-13-4-5-14(11-29)27-13/h3,6-9,13-14,27,30H,4-5,10-11H2,1-2H3
InChIKeyHPHJFDQKOHAVSY-UHFFFAOYSA-N
XLogP3.71
TPSA83.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(5-fluoro-2-pyridinyl)-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-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(5-fluoro-2-pyridinyl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol?
The IUPAC name of 1-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(5-fluoro-2-pyridinyl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol (CID 142396195) is 1-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(5-fluoro-2-pyridinyl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol.
What is the SMILES notation for 1-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(5-fluoro-2-pyridinyl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol?
The canonical SMILES for 1-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(5-fluoro-2-pyridinyl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol is CC(C)(O)C(F)(F)Oc1ccc(-c2ccc(F)cn2)c2oc(N3CC4CCC(C3)N4)nc12.
What is the InChIKey of 1-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(5-fluoro-2-pyridinyl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol?
The InChIKey is HPHJFDQKOHAVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O3/c1-21(2,30)22(24,25)32-17-8-6-15(16-7-3-12(23)9-26-16)19-18(17)28-20(31-19)29-10-13-4-5-14(11-29)27-13/h3,6-9,13-14,27,30H,4-5,10-11H2,1-2H3.
What are the key properties of 1-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(5-fluoro-2-pyridinyl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol?
1-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(5-fluoro-2-pyridinyl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol has a molecular weight of 448.45 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(5-fluoro-2-pyridinyl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol is sourced from PubChem (CID 142396195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).