bis(2,2,7,7-tetramethylazepan-4-yl) 2-fluorobenzene-1,4-dicarboxylate

C28H43FN2O4 — CID 122414942

IUPACbis(2,2,7,7-tetramethylazepan-4-yl) 2-fluorobenzene-1,4-dicarboxylate
SMILESCC1(C)CCC(OC(=O)c2ccc(C(=O)OC3CCC(C)(C)NC(C)(C)C3)c(F)c2)CC(C)(C)N1
InChIInChI=1S/C28H43FN2O4/c1-25(2)13-11-19(16-27(5,6)30-25)34-23(32)18-9-10-21(22(29)15-18)24(33)35-20-12-14-26(3,4)31-28(7,8)17-20/h9-10,15,19-20,30-31H,11-14,16-17H2,1-8H3
InChIKeyKETJZMJGAGOJEY-UHFFFAOYSA-N
MW490.66 g/mol
LogP5.54
Rot. Bonds4

About bis(2,2,7,7-tetramethylazepan-4-yl) 2-fluorobenzene-1,4-dicarboxylate

bis(2,2,7,7-tetramethylazepan-4-yl) 2-fluorobenzene-1,4-dicarboxylate (PubChem CID 122414942) has the molecular formula C28H43FN2O4 and a molecular weight of 490.66 g/mol. Its IUPAC name is bis(2,2,7,7-tetramethylazepan-4-yl) 2-fluorobenzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(2,2,7,7-tetramethylazepan-4-yl) 2-fluorobenzene-1,4-dicarboxylate
PubChem CID122414942
Molecular FormulaC28H43FN2O4
Molecular Weight490.66 g/mol
Exact Mass490.32
IUPAC Namebis(2,2,7,7-tetramethylazepan-4-yl) 2-fluorobenzene-1,4-dicarboxylate
SMILESCC1(C)CCC(OC(=O)c2ccc(C(=O)OC3CCC(C)(C)NC(C)(C)C3)c(F)c2)CC(C)(C)N1
InChIInChI=1S/C28H43FN2O4/c1-25(2)13-11-19(16-27(5,6)30-25)34-23(32)18-9-10-21(22(29)15-18)24(33)35-20-12-14-26(3,4)31-28(7,8)17-20/h9-10,15,19-20,30-31H,11-14,16-17H2,1-8H3
InChIKeyKETJZMJGAGOJEY-UHFFFAOYSA-N
XLogP5.54
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.66
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(2,2,7,7-tetramethylazepan-4-yl) 2-fluorobenzene-1,4-dicarboxylate?
The IUPAC name of bis(2,2,7,7-tetramethylazepan-4-yl) 2-fluorobenzene-1,4-dicarboxylate (CID 122414942) is bis(2,2,7,7-tetramethylazepan-4-yl) 2-fluorobenzene-1,4-dicarboxylate.
What is the SMILES notation for bis(2,2,7,7-tetramethylazepan-4-yl) 2-fluorobenzene-1,4-dicarboxylate?
The canonical SMILES for bis(2,2,7,7-tetramethylazepan-4-yl) 2-fluorobenzene-1,4-dicarboxylate is CC1(C)CCC(OC(=O)c2ccc(C(=O)OC3CCC(C)(C)NC(C)(C)C3)c(F)c2)CC(C)(C)N1.
What is the InChIKey of bis(2,2,7,7-tetramethylazepan-4-yl) 2-fluorobenzene-1,4-dicarboxylate?
The InChIKey is KETJZMJGAGOJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43FN2O4/c1-25(2)13-11-19(16-27(5,6)30-25)34-23(32)18-9-10-21(22(29)15-18)24(33)35-20-12-14-26(3,4)31-28(7,8)17-20/h9-10,15,19-20,30-31H,11-14,16-17H2,1-8H3.
What are the key properties of bis(2,2,7,7-tetramethylazepan-4-yl) 2-fluorobenzene-1,4-dicarboxylate?
bis(2,2,7,7-tetramethylazepan-4-yl) 2-fluorobenzene-1,4-dicarboxylate has a molecular weight of 490.66 g/mol, XLogP of 5.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,7,7-tetramethylazepan-4-yl) 2-fluorobenzene-1,4-dicarboxylate is sourced from PubChem (CID 122414942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).