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

C34H46F2N2O4 — CID 122415094

IUPAC(2,2,7,7-tetramethylazepan-4-yl) 2-fluoro-4-[2-fluoro-4-(2,2,7,7-tetramethylazepan-4-yl)oxycarbonylphenyl]benzoate
SMILESCC1(C)CCC(OC(=O)c2ccc(-c3ccc(C(=O)OC4CCC(C)(C)NC(C)(C)C4)c(F)c3)c(F)c2)CC(C)(C)N1
InChIInChI=1S/C34H46F2N2O4/c1-31(2)15-13-23(19-33(5,6)37-31)41-29(39)22-10-11-25(27(35)18-22)21-9-12-26(28(36)17-21)30(40)42-24-14-16-32(3,4)38-34(7,8)20-24/h9-12,17-18,23-24,37-38H,13-16,19-20H2,1-8H3
InChIKeyKMGIQFGWPDDYGO-UHFFFAOYSA-N
MW584.75 g/mol
LogP7.34
Rot. Bonds5

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

(2,2,7,7-tetramethylazepan-4-yl) 2-fluoro-4-[2-fluoro-4-(2,2,7,7-tetramethylazepan-4-yl)oxycarbonylphenyl]benzoate (PubChem CID 122415094) has the molecular formula C34H46F2N2O4 and a molecular weight of 584.75 g/mol. Its IUPAC name is (2,2,7,7-tetramethylazepan-4-yl) 2-fluoro-4-[2-fluoro-4-(2,2,7,7-tetramethylazepan-4-yl)oxycarbonylphenyl]benzoate.

Molecular Properties

Compound Name(2,2,7,7-tetramethylazepan-4-yl) 2-fluoro-4-[2-fluoro-4-(2,2,7,7-tetramethylazepan-4-yl)oxycarbonylphenyl]benzoate
PubChem CID122415094
Molecular FormulaC34H46F2N2O4
Molecular Weight584.75 g/mol
Exact Mass584.34
IUPAC Name(2,2,7,7-tetramethylazepan-4-yl) 2-fluoro-4-[2-fluoro-4-(2,2,7,7-tetramethylazepan-4-yl)oxycarbonylphenyl]benzoate
SMILESCC1(C)CCC(OC(=O)c2ccc(-c3ccc(C(=O)OC4CCC(C)(C)NC(C)(C)C4)c(F)c3)c(F)c2)CC(C)(C)N1
InChIInChI=1S/C34H46F2N2O4/c1-31(2)15-13-23(19-33(5,6)37-31)41-29(39)22-10-11-25(27(35)18-22)21-9-12-26(28(36)17-21)30(40)42-24-14-16-32(3,4)38-34(7,8)20-24/h9-12,17-18,23-24,37-38H,13-16,19-20H2,1-8H3
InChIKeyKMGIQFGWPDDYGO-UHFFFAOYSA-N
XLogP7.34
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.75
LogP ≤ 57.34
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-(2,2,7,7-tetramethylazepan-4-yl)oxycarbonylphenyl]benzoate?
The IUPAC name of (2,2,7,7-tetramethylazepan-4-yl) 2-fluoro-4-[2-fluoro-4-(2,2,7,7-tetramethylazepan-4-yl)oxycarbonylphenyl]benzoate (CID 122415094) is (2,2,7,7-tetramethylazepan-4-yl) 2-fluoro-4-[2-fluoro-4-(2,2,7,7-tetramethylazepan-4-yl)oxycarbonylphenyl]benzoate.
What is the SMILES notation for (2,2,7,7-tetramethylazepan-4-yl) 2-fluoro-4-[2-fluoro-4-(2,2,7,7-tetramethylazepan-4-yl)oxycarbonylphenyl]benzoate?
The canonical SMILES for (2,2,7,7-tetramethylazepan-4-yl) 2-fluoro-4-[2-fluoro-4-(2,2,7,7-tetramethylazepan-4-yl)oxycarbonylphenyl]benzoate is CC1(C)CCC(OC(=O)c2ccc(-c3ccc(C(=O)OC4CCC(C)(C)NC(C)(C)C4)c(F)c3)c(F)c2)CC(C)(C)N1.
What is the InChIKey of (2,2,7,7-tetramethylazepan-4-yl) 2-fluoro-4-[2-fluoro-4-(2,2,7,7-tetramethylazepan-4-yl)oxycarbonylphenyl]benzoate?
The InChIKey is KMGIQFGWPDDYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46F2N2O4/c1-31(2)15-13-23(19-33(5,6)37-31)41-29(39)22-10-11-25(27(35)18-22)21-9-12-26(28(36)17-21)30(40)42-24-14-16-32(3,4)38-34(7,8)20-24/h9-12,17-18,23-24,37-38H,13-16,19-20H2,1-8H3.
What are the key properties of (2,2,7,7-tetramethylazepan-4-yl) 2-fluoro-4-[2-fluoro-4-(2,2,7,7-tetramethylazepan-4-yl)oxycarbonylphenyl]benzoate?
(2,2,7,7-tetramethylazepan-4-yl) 2-fluoro-4-[2-fluoro-4-(2,2,7,7-tetramethylazepan-4-yl)oxycarbonylphenyl]benzoate has a molecular weight of 584.75 g/mol, XLogP of 7.34, 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-(2,2,7,7-tetramethylazepan-4-yl)oxycarbonylphenyl]benzoate is sourced from PubChem (CID 122415094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).