2-[7-methoxy-4-(2-methoxyacetyl)-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-1-yl]-N-methylacetamide

C18H25N3O5 — CID 118738561

IUPAC2-[7-methoxy-4-(2-methoxyacetyl)-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1C(=O)CN(C(=O)COC)CCC(OC)c2ccccc21
InChIInChI=1S/C18H25N3O5/c1-19-16(22)10-21-14-7-5-4-6-13(14)15(26-3)8-9-20(11-17(21)23)18(24)12-25-2/h4-7,15H,8-12H2,1-3H3,(H,19,22)
InChIKeyYDSBXQYFCTZVSA-UHFFFAOYSA-N
MW363.41 g/mol
LogP0.33
Rot. Bonds5

About 2-[7-methoxy-4-(2-methoxyacetyl)-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-1-yl]-N-methylacetamide

2-[7-methoxy-4-(2-methoxyacetyl)-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-1-yl]-N-methylacetamide (PubChem CID 118738561) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is 2-[7-methoxy-4-(2-methoxyacetyl)-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[7-methoxy-4-(2-methoxyacetyl)-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-1-yl]-N-methylacetamide
PubChem CID118738561
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Name2-[7-methoxy-4-(2-methoxyacetyl)-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1C(=O)CN(C(=O)COC)CCC(OC)c2ccccc21
InChIInChI=1S/C18H25N3O5/c1-19-16(22)10-21-14-7-5-4-6-13(14)15(26-3)8-9-20(11-17(21)23)18(24)12-25-2/h4-7,15H,8-12H2,1-3H3,(H,19,22)
InChIKeyYDSBXQYFCTZVSA-UHFFFAOYSA-N
XLogP0.33
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[7-methoxy-4-(2-methoxyacetyl)-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-1-yl]-N-methylacetamide?
The IUPAC name of 2-[7-methoxy-4-(2-methoxyacetyl)-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-1-yl]-N-methylacetamide (CID 118738561) is 2-[7-methoxy-4-(2-methoxyacetyl)-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[7-methoxy-4-(2-methoxyacetyl)-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[7-methoxy-4-(2-methoxyacetyl)-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-1-yl]-N-methylacetamide is CNC(=O)CN1C(=O)CN(C(=O)COC)CCC(OC)c2ccccc21.
What is the InChIKey of 2-[7-methoxy-4-(2-methoxyacetyl)-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-1-yl]-N-methylacetamide?
The InChIKey is YDSBXQYFCTZVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5/c1-19-16(22)10-21-14-7-5-4-6-13(14)15(26-3)8-9-20(11-17(21)23)18(24)12-25-2/h4-7,15H,8-12H2,1-3H3,(H,19,22).
What are the key properties of 2-[7-methoxy-4-(2-methoxyacetyl)-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-1-yl]-N-methylacetamide?
2-[7-methoxy-4-(2-methoxyacetyl)-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-1-yl]-N-methylacetamide has a molecular weight of 363.41 g/mol, XLogP of 0.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-methoxy-4-(2-methoxyacetyl)-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-1-yl]-N-methylacetamide is sourced from PubChem (CID 118738561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).