tert-butyl 3-[7-(5-fluoro-2-pyridinyl)-4-hydroxy-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

C22H23FN4O4 — CID 142396388

About tert-butyl 3-[7-(5-fluoro-2-pyridinyl)-4-hydroxy-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

tert-butyl 3-[7-(5-fluoro-2-pyridinyl)-4-hydroxy-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 142396388) has the molecular formula C22H23FN4O4 and a molecular weight of 426.45 g/mol. Its IUPAC name is tert-butyl 3-[7-(5-fluoro-2-pyridinyl)-4-hydroxy-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[7-(5-fluoro-2-pyridinyl)-4-hydroxy-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
• PubChem CID: 142396388
• Molecular Formula: C22H23FN4O4
• Molecular Weight: 426.45 g/mol
• Exact Mass: 426.17
• IUPAC Name: tert-butyl 3-[7-(5-fluoro-2-pyridinyl)-4-hydroxy-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2CC1CN(c1nc3c(O)ccc(-c4ccc(F)cn4)c3o1)C2
• InChI: InChI=1S/C22H23FN4O4/c1-22(2,3)31-21(29)27-13-8-14(27)11-26(10-13)20-25-18-17(28)7-5-15(19(18)30-20)16-6-4-12(23)9-24-16/h4-7,9,13-14,28H,8,10-11H2,1-3H3
• InChIKey: AFZJCXHBWAYWHN-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 91.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.45
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-(5-fluoro-2-pyridinyl)-4-hydroxy-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

The IUPAC name of tert-butyl 3-[7-(5-fluoro-2-pyridinyl)-4-hydroxy-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 142396388) is tert-butyl 3-[7-(5-fluoro-2-pyridinyl)-4-hydroxy-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

What is the SMILES notation for tert-butyl 3-[7-(5-fluoro-2-pyridinyl)-4-hydroxy-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

The canonical SMILES for tert-butyl 3-[7-(5-fluoro-2-pyridinyl)-4-hydroxy-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is CC(C)(C)OC(=O)N1C2CC1CN(c1nc3c(O)ccc(-c4ccc(F)cn4)c3o1)C2.

What is the InChIKey of tert-butyl 3-[7-(5-fluoro-2-pyridinyl)-4-hydroxy-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

The InChIKey is AFZJCXHBWAYWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O4/c1-22(2,3)31-21(29)27-13-8-14(27)11-26(10-13)20-25-18-17(28)7-5-15(19(18)30-20)16-6-4-12(23)9-24-16/h4-7,9,13-14,28H,8,10-11H2,1-3H3.

What are the key properties of tert-butyl 3-[7-(5-fluoro-2-pyridinyl)-4-hydroxy-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

tert-butyl 3-[7-(5-fluoro-2-pyridinyl)-4-hydroxy-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 426.45 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[7-(5-fluoro-2-pyridinyl)-4-hydroxy-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 142396388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).