tert-butyl 9-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine-3-carboxylate

C28H28FN3O5 — CID 86721607

About tert-butyl 9-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine-3-carboxylate

tert-butyl 9-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine-3-carboxylate (PubChem CID 86721607) has the molecular formula C28H28FN3O5 and a molecular weight of 505.55 g/mol. Its IUPAC name is tert-butyl 9-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 9-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine-3-carboxylate
• PubChem CID: 86721607
• Molecular Formula: C28H28FN3O5
• Molecular Weight: 505.55 g/mol
• Exact Mass: 505.20
• IUPAC Name: tert-butyl 9-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine-3-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCc2oc3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc3c2CC1
• InChI: InChI=1S/C28H28FN3O5/c1-28(2,3)37-27(34)31-11-9-22-23-14-20(6-7-24(23)36-25(22)10-12-31)32-13-8-21(15-26(32)33)35-17-19-5-4-18(29)16-30-19/h4-8,13-16H,9-12,17H2,1-3H3
• InChIKey: KQDXSXMFLWWOJI-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 86.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.55
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine-3-carboxylate?

The IUPAC name of tert-butyl 9-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine-3-carboxylate (CID 86721607) is tert-butyl 9-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine-3-carboxylate.

What is the SMILES notation for tert-butyl 9-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine-3-carboxylate?

The canonical SMILES for tert-butyl 9-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine-3-carboxylate is CC(C)(C)OC(=O)N1CCc2oc3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc3c2CC1.

What is the InChIKey of tert-butyl 9-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine-3-carboxylate?

The InChIKey is KQDXSXMFLWWOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O5/c1-28(2,3)37-27(34)31-11-9-22-23-14-20(6-7-24(23)36-25(22)10-12-31)32-13-8-21(15-26(32)33)35-17-19-5-4-18(29)16-30-19/h4-8,13-16H,9-12,17H2,1-3H3.

What are the key properties of tert-butyl 9-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine-3-carboxylate?

tert-butyl 9-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine-3-carboxylate has a molecular weight of 505.55 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 9-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine-3-carboxylate is sourced from PubChem (CID 86721607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).