(E)-but-2-enedioic acid;4-(2-methoxyethyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine

C20H28N2O6 — CID 162304843

IUPAC(E)-but-2-enedioic acid;4-(2-methoxyethyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
SMILESCOCCN1CCOc2cc3c(c(C)c21)CCNCC3.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H24N2O2.C4H4O4/c1-12-14-4-6-17-5-3-13(14)11-15-16(12)18(7-9-19-2)8-10-20-15;5-3(6)1-2-4(7)8/h11,17H,3-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyMHWJDDDLWCLQSG-WLHGVMLRSA-N
MW392.45 g/mol
LogP1.24
Rot. Bonds5

About (E)-but-2-enedioic acid;4-(2-methoxyethyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine

(E)-but-2-enedioic acid;4-(2-methoxyethyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine (PubChem CID 162304843) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;4-(2-methoxyethyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;4-(2-methoxyethyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
PubChem CID162304843
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Name(E)-but-2-enedioic acid;4-(2-methoxyethyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
SMILESCOCCN1CCOc2cc3c(c(C)c21)CCNCC3.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H24N2O2.C4H4O4/c1-12-14-4-6-17-5-3-13(14)11-15-16(12)18(7-9-19-2)8-10-20-15;5-3(6)1-2-4(7)8/h11,17H,3-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyMHWJDDDLWCLQSG-WLHGVMLRSA-N
XLogP1.24
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-but-2-enedioic acid;4-(2-methoxyethyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;4-(2-methoxyethyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
The IUPAC name of (E)-but-2-enedioic acid;4-(2-methoxyethyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine (CID 162304843) is (E)-but-2-enedioic acid;4-(2-methoxyethyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine.
What is the SMILES notation for (E)-but-2-enedioic acid;4-(2-methoxyethyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
The canonical SMILES for (E)-but-2-enedioic acid;4-(2-methoxyethyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine is COCCN1CCOc2cc3c(c(C)c21)CCNCC3.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;4-(2-methoxyethyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
The InChIKey is MHWJDDDLWCLQSG-WLHGVMLRSA-N. The full InChI is InChI=1S/C16H24N2O2.C4H4O4/c1-12-14-4-6-17-5-3-13(14)11-15-16(12)18(7-9-19-2)8-10-20-15;5-3(6)1-2-4(7)8/h11,17H,3-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;4-(2-methoxyethyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
(E)-but-2-enedioic acid;4-(2-methoxyethyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine has a molecular weight of 392.45 g/mol, XLogP of 1.24, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;4-(2-methoxyethyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine is sourced from PubChem (CID 162304843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).