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

C34H47FN2O4 — CID 122415093

IUPAC(2,2,7,7-tetramethylazepan-4-yl) 3-fluoro-4-[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)cc3F)cc2)CC(C)(C)N1
InChIInChI=1S/C34H47FN2O4/c1-31(2)17-15-25(20-33(5,6)36-31)40-29(38)23-11-9-22(10-12-23)27-14-13-24(19-28(27)35)30(39)41-26-16-18-32(3,4)37-34(7,8)21-26/h9-14,19,25-26,36-37H,15-18,20-21H2,1-8H3
InChIKeyNQSSHWRYIWBKEV-UHFFFAOYSA-N
MW566.76 g/mol
LogP7.20
Rot. Bonds5

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

(2,2,7,7-tetramethylazepan-4-yl) 3-fluoro-4-[4-(2,2,7,7-tetramethylazepan-4-yl)oxycarbonylphenyl]benzoate (PubChem CID 122415093) has the molecular formula C34H47FN2O4 and a molecular weight of 566.76 g/mol. Its IUPAC name is (2,2,7,7-tetramethylazepan-4-yl) 3-fluoro-4-[4-(2,2,7,7-tetramethylazepan-4-yl)oxycarbonylphenyl]benzoate.

Molecular Properties

Compound Name(2,2,7,7-tetramethylazepan-4-yl) 3-fluoro-4-[4-(2,2,7,7-tetramethylazepan-4-yl)oxycarbonylphenyl]benzoate
PubChem CID122415093
Molecular FormulaC34H47FN2O4
Molecular Weight566.76 g/mol
Exact Mass566.35
IUPAC Name(2,2,7,7-tetramethylazepan-4-yl) 3-fluoro-4-[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)cc3F)cc2)CC(C)(C)N1
InChIInChI=1S/C34H47FN2O4/c1-31(2)17-15-25(20-33(5,6)36-31)40-29(38)23-11-9-22(10-12-23)27-14-13-24(19-28(27)35)30(39)41-26-16-18-32(3,4)37-34(7,8)21-26/h9-14,19,25-26,36-37H,15-18,20-21H2,1-8H3
InChIKeyNQSSHWRYIWBKEV-UHFFFAOYSA-N
XLogP7.20
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.76
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2,2,7,7-tetramethylazepan-4-yl) 3-fluoro-4-[4-(2,2,7,7-tetramethylazepan-4-yl)oxycarbonylphenyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,2,7,7-tetramethylazepan-4-yl) 3-fluoro-4-[4-(2,2,7,7-tetramethylazepan-4-yl)oxycarbonylphenyl]benzoate?
The IUPAC name of (2,2,7,7-tetramethylazepan-4-yl) 3-fluoro-4-[4-(2,2,7,7-tetramethylazepan-4-yl)oxycarbonylphenyl]benzoate (CID 122415093) is (2,2,7,7-tetramethylazepan-4-yl) 3-fluoro-4-[4-(2,2,7,7-tetramethylazepan-4-yl)oxycarbonylphenyl]benzoate.
What is the SMILES notation for (2,2,7,7-tetramethylazepan-4-yl) 3-fluoro-4-[4-(2,2,7,7-tetramethylazepan-4-yl)oxycarbonylphenyl]benzoate?
The canonical SMILES for (2,2,7,7-tetramethylazepan-4-yl) 3-fluoro-4-[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)cc3F)cc2)CC(C)(C)N1.
What is the InChIKey of (2,2,7,7-tetramethylazepan-4-yl) 3-fluoro-4-[4-(2,2,7,7-tetramethylazepan-4-yl)oxycarbonylphenyl]benzoate?
The InChIKey is NQSSHWRYIWBKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47FN2O4/c1-31(2)17-15-25(20-33(5,6)36-31)40-29(38)23-11-9-22(10-12-23)27-14-13-24(19-28(27)35)30(39)41-26-16-18-32(3,4)37-34(7,8)21-26/h9-14,19,25-26,36-37H,15-18,20-21H2,1-8H3.
What are the key properties of (2,2,7,7-tetramethylazepan-4-yl) 3-fluoro-4-[4-(2,2,7,7-tetramethylazepan-4-yl)oxycarbonylphenyl]benzoate?
(2,2,7,7-tetramethylazepan-4-yl) 3-fluoro-4-[4-(2,2,7,7-tetramethylazepan-4-yl)oxycarbonylphenyl]benzoate has a molecular weight of 566.76 g/mol, XLogP of 7.20, 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) 3-fluoro-4-[4-(2,2,7,7-tetramethylazepan-4-yl)oxycarbonylphenyl]benzoate is sourced from PubChem (CID 122415093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).