(2,2,7,7-tetramethylazepan-4-yl) 4-[2,3-difluoro-4-(2,2,7,7-tetramethylazepan-4-yl)oxycarbonylphenyl]-2,3-difluorobenzoate

C34H44F4N2O4 — CID 122415100

IUPAC(2,2,7,7-tetramethylazepan-4-yl) 4-[2,3-difluoro-4-(2,2,7,7-tetramethylazepan-4-yl)oxycarbonylphenyl]-2,3-difluorobenzoate
SMILESCC1(C)CCC(OC(=O)c2ccc(-c3ccc(C(=O)OC4CCC(C)(C)NC(C)(C)C4)c(F)c3F)c(F)c2F)CC(C)(C)N1
InChIInChI=1S/C34H44F4N2O4/c1-31(2)15-13-19(17-33(5,6)39-31)43-29(41)23-11-9-21(25(35)27(23)37)22-10-12-24(28(38)26(22)36)30(42)44-20-14-16-32(3,4)40-34(7,8)18-20/h9-12,19-20,39-40H,13-18H2,1-8H3
InChIKeyZCFQFFFMKWDSBM-UHFFFAOYSA-N
MW620.73 g/mol
LogP7.62
Rot. Bonds5

About (2,2,7,7-tetramethylazepan-4-yl) 4-[2,3-difluoro-4-(2,2,7,7-tetramethylazepan-4-yl)oxycarbonylphenyl]-2,3-difluorobenzoate

(2,2,7,7-tetramethylazepan-4-yl) 4-[2,3-difluoro-4-(2,2,7,7-tetramethylazepan-4-yl)oxycarbonylphenyl]-2,3-difluorobenzoate (PubChem CID 122415100) has the molecular formula C34H44F4N2O4 and a molecular weight of 620.73 g/mol. Its IUPAC name is (2,2,7,7-tetramethylazepan-4-yl) 4-[2,3-difluoro-4-(2,2,7,7-tetramethylazepan-4-yl)oxycarbonylphenyl]-2,3-difluorobenzoate.

Molecular Properties

Compound Name(2,2,7,7-tetramethylazepan-4-yl) 4-[2,3-difluoro-4-(2,2,7,7-tetramethylazepan-4-yl)oxycarbonylphenyl]-2,3-difluorobenzoate
PubChem CID122415100
Molecular FormulaC34H44F4N2O4
Molecular Weight620.73 g/mol
Exact Mass620.32
IUPAC Name(2,2,7,7-tetramethylazepan-4-yl) 4-[2,3-difluoro-4-(2,2,7,7-tetramethylazepan-4-yl)oxycarbonylphenyl]-2,3-difluorobenzoate
SMILESCC1(C)CCC(OC(=O)c2ccc(-c3ccc(C(=O)OC4CCC(C)(C)NC(C)(C)C4)c(F)c3F)c(F)c2F)CC(C)(C)N1
InChIInChI=1S/C34H44F4N2O4/c1-31(2)15-13-19(17-33(5,6)39-31)43-29(41)23-11-9-21(25(35)27(23)37)22-10-12-24(28(38)26(22)36)30(42)44-20-14-16-32(3,4)40-34(7,8)18-20/h9-12,19-20,39-40H,13-18H2,1-8H3
InChIKeyZCFQFFFMKWDSBM-UHFFFAOYSA-N
XLogP7.62
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.73
LogP ≤ 57.62
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) 4-[2,3-difluoro-4-(2,2,7,7-tetramethylazepan-4-yl)oxycarbonylphenyl]-2,3-difluorobenzoate?
The IUPAC name of (2,2,7,7-tetramethylazepan-4-yl) 4-[2,3-difluoro-4-(2,2,7,7-tetramethylazepan-4-yl)oxycarbonylphenyl]-2,3-difluorobenzoate (CID 122415100) is (2,2,7,7-tetramethylazepan-4-yl) 4-[2,3-difluoro-4-(2,2,7,7-tetramethylazepan-4-yl)oxycarbonylphenyl]-2,3-difluorobenzoate.
What is the SMILES notation for (2,2,7,7-tetramethylazepan-4-yl) 4-[2,3-difluoro-4-(2,2,7,7-tetramethylazepan-4-yl)oxycarbonylphenyl]-2,3-difluorobenzoate?
The canonical SMILES for (2,2,7,7-tetramethylazepan-4-yl) 4-[2,3-difluoro-4-(2,2,7,7-tetramethylazepan-4-yl)oxycarbonylphenyl]-2,3-difluorobenzoate is CC1(C)CCC(OC(=O)c2ccc(-c3ccc(C(=O)OC4CCC(C)(C)NC(C)(C)C4)c(F)c3F)c(F)c2F)CC(C)(C)N1.
What is the InChIKey of (2,2,7,7-tetramethylazepan-4-yl) 4-[2,3-difluoro-4-(2,2,7,7-tetramethylazepan-4-yl)oxycarbonylphenyl]-2,3-difluorobenzoate?
The InChIKey is ZCFQFFFMKWDSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44F4N2O4/c1-31(2)15-13-19(17-33(5,6)39-31)43-29(41)23-11-9-21(25(35)27(23)37)22-10-12-24(28(38)26(22)36)30(42)44-20-14-16-32(3,4)40-34(7,8)18-20/h9-12,19-20,39-40H,13-18H2,1-8H3.
What are the key properties of (2,2,7,7-tetramethylazepan-4-yl) 4-[2,3-difluoro-4-(2,2,7,7-tetramethylazepan-4-yl)oxycarbonylphenyl]-2,3-difluorobenzoate?
(2,2,7,7-tetramethylazepan-4-yl) 4-[2,3-difluoro-4-(2,2,7,7-tetramethylazepan-4-yl)oxycarbonylphenyl]-2,3-difluorobenzoate has a molecular weight of 620.73 g/mol, XLogP of 7.62, 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) 4-[2,3-difluoro-4-(2,2,7,7-tetramethylazepan-4-yl)oxycarbonylphenyl]-2,3-difluorobenzoate is sourced from PubChem (CID 122415100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).