1-O-(2,2,7,7-tetramethylazepan-4-yl) 4-O-(2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluorobenzene-1,4-dicarboxylate

C26H39FN2O4 — CID 122414941

IUPAC1-O-(2,2,7,7-tetramethylazepan-4-yl) 4-O-(2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluorobenzene-1,4-dicarboxylate
SMILESCC1(C)CCC(OC(=O)c2ccc(C(=O)OC3CC(C)(C)NC3(C)C)cc2F)CC(C)(C)N1
InChIInChI=1S/C26H39FN2O4/c1-23(2)12-11-17(14-24(3,4)28-23)32-22(31)18-10-9-16(13-19(18)27)21(30)33-20-15-25(5,6)29-26(20,7)8/h9-10,13,17,20,28-29H,11-12,14-15H2,1-8H3
InChIKeyYOAGINYCEJKBGJ-UHFFFAOYSA-N
MW462.61 g/mol
LogP4.76
Rot. Bonds4

About 1-O-(2,2,7,7-tetramethylazepan-4-yl) 4-O-(2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluorobenzene-1,4-dicarboxylate

1-O-(2,2,7,7-tetramethylazepan-4-yl) 4-O-(2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluorobenzene-1,4-dicarboxylate (PubChem CID 122414941) has the molecular formula C26H39FN2O4 and a molecular weight of 462.61 g/mol. Its IUPAC name is 1-O-(2,2,7,7-tetramethylazepan-4-yl) 4-O-(2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluorobenzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-(2,2,7,7-tetramethylazepan-4-yl) 4-O-(2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluorobenzene-1,4-dicarboxylate
PubChem CID122414941
Molecular FormulaC26H39FN2O4
Molecular Weight462.61 g/mol
Exact Mass462.29
IUPAC Name1-O-(2,2,7,7-tetramethylazepan-4-yl) 4-O-(2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluorobenzene-1,4-dicarboxylate
SMILESCC1(C)CCC(OC(=O)c2ccc(C(=O)OC3CC(C)(C)NC3(C)C)cc2F)CC(C)(C)N1
InChIInChI=1S/C26H39FN2O4/c1-23(2)12-11-17(14-24(3,4)28-23)32-22(31)18-10-9-16(13-19(18)27)21(30)33-20-15-25(5,6)29-26(20,7)8/h9-10,13,17,20,28-29H,11-12,14-15H2,1-8H3
InChIKeyYOAGINYCEJKBGJ-UHFFFAOYSA-N
XLogP4.76
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.61
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-O-(2,2,7,7-tetramethylazepan-4-yl) 4-O-(2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluorobenzene-1,4-dicarboxylate?
The IUPAC name of 1-O-(2,2,7,7-tetramethylazepan-4-yl) 4-O-(2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluorobenzene-1,4-dicarboxylate (CID 122414941) is 1-O-(2,2,7,7-tetramethylazepan-4-yl) 4-O-(2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluorobenzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-(2,2,7,7-tetramethylazepan-4-yl) 4-O-(2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluorobenzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-(2,2,7,7-tetramethylazepan-4-yl) 4-O-(2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluorobenzene-1,4-dicarboxylate is CC1(C)CCC(OC(=O)c2ccc(C(=O)OC3CC(C)(C)NC3(C)C)cc2F)CC(C)(C)N1.
What is the InChIKey of 1-O-(2,2,7,7-tetramethylazepan-4-yl) 4-O-(2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluorobenzene-1,4-dicarboxylate?
The InChIKey is YOAGINYCEJKBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39FN2O4/c1-23(2)12-11-17(14-24(3,4)28-23)32-22(31)18-10-9-16(13-19(18)27)21(30)33-20-15-25(5,6)29-26(20,7)8/h9-10,13,17,20,28-29H,11-12,14-15H2,1-8H3.
What are the key properties of 1-O-(2,2,7,7-tetramethylazepan-4-yl) 4-O-(2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluorobenzene-1,4-dicarboxylate?
1-O-(2,2,7,7-tetramethylazepan-4-yl) 4-O-(2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluorobenzene-1,4-dicarboxylate has a molecular weight of 462.61 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,2,7,7-tetramethylazepan-4-yl) 4-O-(2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluorobenzene-1,4-dicarboxylate is sourced from PubChem (CID 122414941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).