4-O-benzyl 1-O-tert-butyl 6-(4-fluorophenyl)sulfanyl-1,4-diazepane-1,4-dicarboxylate

C24H29FN2O4S — CID 156676265

IUPAC4-O-benzyl 1-O-tert-butyl 6-(4-fluorophenyl)sulfanyl-1,4-diazepane-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)CC(Sc2ccc(F)cc2)C1
InChIInChI=1S/C24H29FN2O4S/c1-24(2,3)31-23(29)27-14-13-26(22(28)30-17-18-7-5-4-6-8-18)15-21(16-27)32-20-11-9-19(25)10-12-20/h4-12,21H,13-17H2,1-3H3
InChIKeyFVROGMJBMIQYNV-UHFFFAOYSA-N
MW460.57 g/mol
LogP5.18
Rot. Bonds4

About 4-O-benzyl 1-O-tert-butyl 6-(4-fluorophenyl)sulfanyl-1,4-diazepane-1,4-dicarboxylate

4-O-benzyl 1-O-tert-butyl 6-(4-fluorophenyl)sulfanyl-1,4-diazepane-1,4-dicarboxylate (PubChem CID 156676265) has the molecular formula C24H29FN2O4S and a molecular weight of 460.57 g/mol. Its IUPAC name is 4-O-benzyl 1-O-tert-butyl 6-(4-fluorophenyl)sulfanyl-1,4-diazepane-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-benzyl 1-O-tert-butyl 6-(4-fluorophenyl)sulfanyl-1,4-diazepane-1,4-dicarboxylate
PubChem CID156676265
Molecular FormulaC24H29FN2O4S
Molecular Weight460.57 g/mol
Exact Mass460.18
IUPAC Name4-O-benzyl 1-O-tert-butyl 6-(4-fluorophenyl)sulfanyl-1,4-diazepane-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)CC(Sc2ccc(F)cc2)C1
InChIInChI=1S/C24H29FN2O4S/c1-24(2,3)31-23(29)27-14-13-26(22(28)30-17-18-7-5-4-6-8-18)15-21(16-27)32-20-11-9-19(25)10-12-20/h4-12,21H,13-17H2,1-3H3
InChIKeyFVROGMJBMIQYNV-UHFFFAOYSA-N
XLogP5.18
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-tert-butyl 6-(4-fluorophenyl)sulfanyl-1,4-diazepane-1,4-dicarboxylate?
The IUPAC name of 4-O-benzyl 1-O-tert-butyl 6-(4-fluorophenyl)sulfanyl-1,4-diazepane-1,4-dicarboxylate (CID 156676265) is 4-O-benzyl 1-O-tert-butyl 6-(4-fluorophenyl)sulfanyl-1,4-diazepane-1,4-dicarboxylate.
What is the SMILES notation for 4-O-benzyl 1-O-tert-butyl 6-(4-fluorophenyl)sulfanyl-1,4-diazepane-1,4-dicarboxylate?
The canonical SMILES for 4-O-benzyl 1-O-tert-butyl 6-(4-fluorophenyl)sulfanyl-1,4-diazepane-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)CC(Sc2ccc(F)cc2)C1.
What is the InChIKey of 4-O-benzyl 1-O-tert-butyl 6-(4-fluorophenyl)sulfanyl-1,4-diazepane-1,4-dicarboxylate?
The InChIKey is FVROGMJBMIQYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O4S/c1-24(2,3)31-23(29)27-14-13-26(22(28)30-17-18-7-5-4-6-8-18)15-21(16-27)32-20-11-9-19(25)10-12-20/h4-12,21H,13-17H2,1-3H3.
What are the key properties of 4-O-benzyl 1-O-tert-butyl 6-(4-fluorophenyl)sulfanyl-1,4-diazepane-1,4-dicarboxylate?
4-O-benzyl 1-O-tert-butyl 6-(4-fluorophenyl)sulfanyl-1,4-diazepane-1,4-dicarboxylate has a molecular weight of 460.57 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O-tert-butyl 6-(4-fluorophenyl)sulfanyl-1,4-diazepane-1,4-dicarboxylate is sourced from PubChem (CID 156676265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).