tert-butyl 3-[4-(1,1-difluoro-2-hydroxyethoxy)-7-pyrazol-1-yl-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

C22H25F2N5O5 — CID 142396547

IUPACtert-butyl 3-[4-(1,1-difluoro-2-hydroxyethoxy)-7-pyrazol-1-yl-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC1CN(c1nc3c(OC(F)(F)CO)ccc(-n4cccn4)c3o1)C2
InChIInChI=1S/C22H25F2N5O5/c1-21(2,3)34-20(31)29-13-9-14(29)11-27(10-13)19-26-17-16(33-22(23,24)12-30)6-5-15(18(17)32-19)28-8-4-7-25-28/h4-8,13-14,30H,9-12H2,1-3H3
InChIKeyMWAZLMMPNWEPRK-UHFFFAOYSA-N
MW477.47 g/mol
LogP3.18
Rot. Bonds5

About tert-butyl 3-[4-(1,1-difluoro-2-hydroxyethoxy)-7-pyrazol-1-yl-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

tert-butyl 3-[4-(1,1-difluoro-2-hydroxyethoxy)-7-pyrazol-1-yl-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 142396547) has the molecular formula C22H25F2N5O5 and a molecular weight of 477.47 g/mol. Its IUPAC name is tert-butyl 3-[4-(1,1-difluoro-2-hydroxyethoxy)-7-pyrazol-1-yl-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(1,1-difluoro-2-hydroxyethoxy)-7-pyrazol-1-yl-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
PubChem CID142396547
Molecular FormulaC22H25F2N5O5
Molecular Weight477.47 g/mol
Exact Mass477.18
IUPAC Nametert-butyl 3-[4-(1,1-difluoro-2-hydroxyethoxy)-7-pyrazol-1-yl-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC1CN(c1nc3c(OC(F)(F)CO)ccc(-n4cccn4)c3o1)C2
InChIInChI=1S/C22H25F2N5O5/c1-21(2,3)34-20(31)29-13-9-14(29)11-27(10-13)19-26-17-16(33-22(23,24)12-30)6-5-15(18(17)32-19)28-8-4-7-25-28/h4-8,13-14,30H,9-12H2,1-3H3
InChIKeyMWAZLMMPNWEPRK-UHFFFAOYSA-N
XLogP3.18
TPSA106.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(1,1-difluoro-2-hydroxyethoxy)-7-pyrazol-1-yl-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The IUPAC name of tert-butyl 3-[4-(1,1-difluoro-2-hydroxyethoxy)-7-pyrazol-1-yl-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 142396547) is tert-butyl 3-[4-(1,1-difluoro-2-hydroxyethoxy)-7-pyrazol-1-yl-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(1,1-difluoro-2-hydroxyethoxy)-7-pyrazol-1-yl-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(1,1-difluoro-2-hydroxyethoxy)-7-pyrazol-1-yl-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is CC(C)(C)OC(=O)N1C2CC1CN(c1nc3c(OC(F)(F)CO)ccc(-n4cccn4)c3o1)C2.
What is the InChIKey of tert-butyl 3-[4-(1,1-difluoro-2-hydroxyethoxy)-7-pyrazol-1-yl-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The InChIKey is MWAZLMMPNWEPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N5O5/c1-21(2,3)34-20(31)29-13-9-14(29)11-27(10-13)19-26-17-16(33-22(23,24)12-30)6-5-15(18(17)32-19)28-8-4-7-25-28/h4-8,13-14,30H,9-12H2,1-3H3.
What are the key properties of tert-butyl 3-[4-(1,1-difluoro-2-hydroxyethoxy)-7-pyrazol-1-yl-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
tert-butyl 3-[4-(1,1-difluoro-2-hydroxyethoxy)-7-pyrazol-1-yl-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 477.47 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(1,1-difluoro-2-hydroxyethoxy)-7-pyrazol-1-yl-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 142396547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).