diethyl 2-[[2-(hydroxymethyl)-7-(morpholin-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methylidene]propanedioate

C22H30N2O7 — CID 18753045

IUPACdiethyl 2-[[2-(hydroxymethyl)-7-(morpholin-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methylidene]propanedioate
SMILESCCOC(=O)C(=CN1CC(CO)Oc2cc(CN3CCOCC3)ccc21)C(=O)OCC
InChIInChI=1S/C22H30N2O7/c1-3-29-21(26)18(22(27)30-4-2)14-24-13-17(15-25)31-20-11-16(5-6-19(20)24)12-23-7-9-28-10-8-23/h5-6,11,14,17,25H,3-4,7-10,12-13,15H2,1-2H3
InChIKeyWRZPXFFJURBBTK-UHFFFAOYSA-N
MW434.49 g/mol
LogP1.09
Rot. Bonds8

About diethyl 2-[[2-(hydroxymethyl)-7-(morpholin-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methylidene]propanedioate

diethyl 2-[[2-(hydroxymethyl)-7-(morpholin-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methylidene]propanedioate (PubChem CID 18753045) has the molecular formula C22H30N2O7 and a molecular weight of 434.49 g/mol. Its IUPAC name is diethyl 2-[[2-(hydroxymethyl)-7-(morpholin-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[2-(hydroxymethyl)-7-(morpholin-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methylidene]propanedioate
PubChem CID18753045
Molecular FormulaC22H30N2O7
Molecular Weight434.49 g/mol
Exact Mass434.21
IUPAC Namediethyl 2-[[2-(hydroxymethyl)-7-(morpholin-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methylidene]propanedioate
SMILESCCOC(=O)C(=CN1CC(CO)Oc2cc(CN3CCOCC3)ccc21)C(=O)OCC
InChIInChI=1S/C22H30N2O7/c1-3-29-21(26)18(22(27)30-4-2)14-24-13-17(15-25)31-20-11-16(5-6-19(20)24)12-23-7-9-28-10-8-23/h5-6,11,14,17,25H,3-4,7-10,12-13,15H2,1-2H3
InChIKeyWRZPXFFJURBBTK-UHFFFAOYSA-N
XLogP1.09
TPSA97.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[2-(hydroxymethyl)-7-(morpholin-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[2-(hydroxymethyl)-7-(morpholin-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methylidene]propanedioate (CID 18753045) is diethyl 2-[[2-(hydroxymethyl)-7-(morpholin-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[2-(hydroxymethyl)-7-(morpholin-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[2-(hydroxymethyl)-7-(morpholin-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methylidene]propanedioate is CCOC(=O)C(=CN1CC(CO)Oc2cc(CN3CCOCC3)ccc21)C(=O)OCC.
What is the InChIKey of diethyl 2-[[2-(hydroxymethyl)-7-(morpholin-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methylidene]propanedioate?
The InChIKey is WRZPXFFJURBBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O7/c1-3-29-21(26)18(22(27)30-4-2)14-24-13-17(15-25)31-20-11-16(5-6-19(20)24)12-23-7-9-28-10-8-23/h5-6,11,14,17,25H,3-4,7-10,12-13,15H2,1-2H3.
What are the key properties of diethyl 2-[[2-(hydroxymethyl)-7-(morpholin-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methylidene]propanedioate?
diethyl 2-[[2-(hydroxymethyl)-7-(morpholin-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methylidene]propanedioate has a molecular weight of 434.49 g/mol, XLogP of 1.09, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[2-(hydroxymethyl)-7-(morpholin-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methylidene]propanedioate is sourced from PubChem (CID 18753045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).