methyl 5-[[4-(2-benzamido-2-hydroxyacetyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate

C21H25N3O6 — CID 3868570

IUPACmethyl 5-[[4-(2-benzamido-2-hydroxyacetyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2CCCN(C(=O)C(O)NC(=O)c3ccccc3)CC2)o1
InChIInChI=1S/C21H25N3O6/c1-29-21(28)17-9-8-16(30-17)14-23-10-5-11-24(13-12-23)20(27)19(26)22-18(25)15-6-3-2-4-7-15/h2-4,6-9,19,26H,5,10-14H2,1H3,(H,22,25)
InChIKeyUORLTNOVBNOPEK-UHFFFAOYSA-N
MW415.45 g/mol
LogP0.85
Rot. Bonds6

About methyl 5-[[4-(2-benzamido-2-hydroxyacetyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate

methyl 5-[[4-(2-benzamido-2-hydroxyacetyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate (PubChem CID 3868570) has the molecular formula C21H25N3O6 and a molecular weight of 415.45 g/mol. Its IUPAC name is methyl 5-[[4-(2-benzamido-2-hydroxyacetyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-(2-benzamido-2-hydroxyacetyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
PubChem CID3868570
Molecular FormulaC21H25N3O6
Molecular Weight415.45 g/mol
Exact Mass415.17
IUPAC Namemethyl 5-[[4-(2-benzamido-2-hydroxyacetyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2CCCN(C(=O)C(O)NC(=O)c3ccccc3)CC2)o1
InChIInChI=1S/C21H25N3O6/c1-29-21(28)17-9-8-16(30-17)14-23-10-5-11-24(13-12-23)20(27)19(26)22-18(25)15-6-3-2-4-7-15/h2-4,6-9,19,26H,5,10-14H2,1H3,(H,22,25)
InChIKeyUORLTNOVBNOPEK-UHFFFAOYSA-N
XLogP0.85
TPSA112.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-(2-benzamido-2-hydroxyacetyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[4-(2-benzamido-2-hydroxyacetyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate (CID 3868570) is methyl 5-[[4-(2-benzamido-2-hydroxyacetyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-(2-benzamido-2-hydroxyacetyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[4-(2-benzamido-2-hydroxyacetyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2CCCN(C(=O)C(O)NC(=O)c3ccccc3)CC2)o1.
What is the InChIKey of methyl 5-[[4-(2-benzamido-2-hydroxyacetyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate?
The InChIKey is UORLTNOVBNOPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6/c1-29-21(28)17-9-8-16(30-17)14-23-10-5-11-24(13-12-23)20(27)19(26)22-18(25)15-6-3-2-4-7-15/h2-4,6-9,19,26H,5,10-14H2,1H3,(H,22,25).
What are the key properties of methyl 5-[[4-(2-benzamido-2-hydroxyacetyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate?
methyl 5-[[4-(2-benzamido-2-hydroxyacetyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate has a molecular weight of 415.45 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-(2-benzamido-2-hydroxyacetyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 3868570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).