tert-butyl 4-[5-[(4-tert-butylphenoxy)methyl]furan-2-carbonyl]-1,4-diazepane-1-carboxylate

C26H36N2O5 — CID 95752526

IUPACtert-butyl 4-[5-[(4-tert-butylphenoxy)methyl]furan-2-carbonyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)c2ccc(COc3ccc(C(C)(C)C)cc3)o2)CC1
InChIInChI=1S/C26H36N2O5/c1-25(2,3)19-8-10-20(11-9-19)31-18-21-12-13-22(32-21)23(29)27-14-7-15-28(17-16-27)24(30)33-26(4,5)6/h8-13H,7,14-18H2,1-6H3
InChIKeyZHNGVRBWMZLWKC-UHFFFAOYSA-N
MW456.58 g/mol
LogP5.24
Rot. Bonds4

About tert-butyl 4-[5-[(4-tert-butylphenoxy)methyl]furan-2-carbonyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[5-[(4-tert-butylphenoxy)methyl]furan-2-carbonyl]-1,4-diazepane-1-carboxylate (PubChem CID 95752526) has the molecular formula C26H36N2O5 and a molecular weight of 456.58 g/mol. Its IUPAC name is tert-butyl 4-[5-[(4-tert-butylphenoxy)methyl]furan-2-carbonyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[(4-tert-butylphenoxy)methyl]furan-2-carbonyl]-1,4-diazepane-1-carboxylate
PubChem CID95752526
Molecular FormulaC26H36N2O5
Molecular Weight456.58 g/mol
Exact Mass456.26
IUPAC Nametert-butyl 4-[5-[(4-tert-butylphenoxy)methyl]furan-2-carbonyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)c2ccc(COc3ccc(C(C)(C)C)cc3)o2)CC1
InChIInChI=1S/C26H36N2O5/c1-25(2,3)19-8-10-20(11-9-19)31-18-21-12-13-22(32-21)23(29)27-14-7-15-28(17-16-27)24(30)33-26(4,5)6/h8-13H,7,14-18H2,1-6H3
InChIKeyZHNGVRBWMZLWKC-UHFFFAOYSA-N
XLogP5.24
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[(4-tert-butylphenoxy)methyl]furan-2-carbonyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[(4-tert-butylphenoxy)methyl]furan-2-carbonyl]-1,4-diazepane-1-carboxylate (CID 95752526) is tert-butyl 4-[5-[(4-tert-butylphenoxy)methyl]furan-2-carbonyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[(4-tert-butylphenoxy)methyl]furan-2-carbonyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[(4-tert-butylphenoxy)methyl]furan-2-carbonyl]-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(C(=O)c2ccc(COc3ccc(C(C)(C)C)cc3)o2)CC1.
What is the InChIKey of tert-butyl 4-[5-[(4-tert-butylphenoxy)methyl]furan-2-carbonyl]-1,4-diazepane-1-carboxylate?
The InChIKey is ZHNGVRBWMZLWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O5/c1-25(2,3)19-8-10-20(11-9-19)31-18-21-12-13-22(32-21)23(29)27-14-7-15-28(17-16-27)24(30)33-26(4,5)6/h8-13H,7,14-18H2,1-6H3.
What are the key properties of tert-butyl 4-[5-[(4-tert-butylphenoxy)methyl]furan-2-carbonyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[5-[(4-tert-butylphenoxy)methyl]furan-2-carbonyl]-1,4-diazepane-1-carboxylate has a molecular weight of 456.58 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[(4-tert-butylphenoxy)methyl]furan-2-carbonyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 95752526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).