(2,2,7,7-tetramethylazepan-4-yl) 2-fluoro-4-[2-fluoro-4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate

C32H42F2N2O4 — CID 122415099

IUPAC(2,2,7,7-tetramethylazepan-4-yl) 2-fluoro-4-[2-fluoro-4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate
SMILESCC1(C)CCC(OC(=O)c2ccc(-c3ccc(C(=O)OC4CC(C)(C)NC4(C)C)cc3F)cc2F)CC(C)(C)N1
InChIInChI=1S/C32H42F2N2O4/c1-29(2)14-13-21(17-30(3,4)35-29)39-28(38)23-12-9-19(15-25(23)34)22-11-10-20(16-24(22)33)27(37)40-26-18-31(5,6)36-32(26,7)8/h9-12,15-16,21,26,35-36H,13-14,17-18H2,1-8H3
InChIKeyPSGNIUAVMJMZGH-UHFFFAOYSA-N
MW556.69 g/mol
LogP6.56
Rot. Bonds5

About (2,2,7,7-tetramethylazepan-4-yl) 2-fluoro-4-[2-fluoro-4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate

(2,2,7,7-tetramethylazepan-4-yl) 2-fluoro-4-[2-fluoro-4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate (PubChem CID 122415099) has the molecular formula C32H42F2N2O4 and a molecular weight of 556.69 g/mol. Its IUPAC name is (2,2,7,7-tetramethylazepan-4-yl) 2-fluoro-4-[2-fluoro-4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate.

Molecular Properties

Compound Name(2,2,7,7-tetramethylazepan-4-yl) 2-fluoro-4-[2-fluoro-4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate
PubChem CID122415099
Molecular FormulaC32H42F2N2O4
Molecular Weight556.69 g/mol
Exact Mass556.31
IUPAC Name(2,2,7,7-tetramethylazepan-4-yl) 2-fluoro-4-[2-fluoro-4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate
SMILESCC1(C)CCC(OC(=O)c2ccc(-c3ccc(C(=O)OC4CC(C)(C)NC4(C)C)cc3F)cc2F)CC(C)(C)N1
InChIInChI=1S/C32H42F2N2O4/c1-29(2)14-13-21(17-30(3,4)35-29)39-28(38)23-12-9-19(15-25(23)34)22-11-10-20(16-24(22)33)27(37)40-26-18-31(5,6)36-32(26,7)8/h9-12,15-16,21,26,35-36H,13-14,17-18H2,1-8H3
InChIKeyPSGNIUAVMJMZGH-UHFFFAOYSA-N
XLogP6.56
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.69
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2,2,7,7-tetramethylazepan-4-yl) 2-fluoro-4-[2-fluoro-4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate?
The IUPAC name of (2,2,7,7-tetramethylazepan-4-yl) 2-fluoro-4-[2-fluoro-4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate (CID 122415099) is (2,2,7,7-tetramethylazepan-4-yl) 2-fluoro-4-[2-fluoro-4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate.
What is the SMILES notation for (2,2,7,7-tetramethylazepan-4-yl) 2-fluoro-4-[2-fluoro-4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate?
The canonical SMILES for (2,2,7,7-tetramethylazepan-4-yl) 2-fluoro-4-[2-fluoro-4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate is CC1(C)CCC(OC(=O)c2ccc(-c3ccc(C(=O)OC4CC(C)(C)NC4(C)C)cc3F)cc2F)CC(C)(C)N1.
What is the InChIKey of (2,2,7,7-tetramethylazepan-4-yl) 2-fluoro-4-[2-fluoro-4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate?
The InChIKey is PSGNIUAVMJMZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42F2N2O4/c1-29(2)14-13-21(17-30(3,4)35-29)39-28(38)23-12-9-19(15-25(23)34)22-11-10-20(16-24(22)33)27(37)40-26-18-31(5,6)36-32(26,7)8/h9-12,15-16,21,26,35-36H,13-14,17-18H2,1-8H3.
What are the key properties of (2,2,7,7-tetramethylazepan-4-yl) 2-fluoro-4-[2-fluoro-4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate?
(2,2,7,7-tetramethylazepan-4-yl) 2-fluoro-4-[2-fluoro-4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate has a molecular weight of 556.69 g/mol, XLogP of 6.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,7,7-tetramethylazepan-4-yl) 2-fluoro-4-[2-fluoro-4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate is sourced from PubChem (CID 122415099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).