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

C17H22N2O5 — CID 169428200

IUPAC(E)-but-2-enedioic acid;4-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
SMILESCN1CCOc2cc3c(cc21)CCNCC3.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C13H18N2O.C4H4O4/c1-15-6-7-16-13-9-11-3-5-14-4-2-10(11)8-12(13)15;5-3(6)1-2-4(7)8/h8-9,14H,2-7H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHGUONWWTEHSXEW-WLHGVMLRSA-N
MW334.37 g/mol
LogP0.92
Rot. Bonds2

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

(E)-but-2-enedioic acid;4-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine (PubChem CID 169428200) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;4-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-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
PubChem CID169428200
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name(E)-but-2-enedioic acid;4-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
SMILESCN1CCOc2cc3c(cc21)CCNCC3.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C13H18N2O.C4H4O4/c1-15-6-7-16-13-9-11-3-5-14-4-2-10(11)8-12(13)15;5-3(6)1-2-4(7)8/h8-9,14H,2-7H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHGUONWWTEHSXEW-WLHGVMLRSA-N
XLogP0.92
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;4-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-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine (CID 169428200) is (E)-but-2-enedioic acid;4-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-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-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine is CN1CCOc2cc3c(cc21)CCNCC3.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;4-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
The InChIKey is HGUONWWTEHSXEW-WLHGVMLRSA-N. The full InChI is InChI=1S/C13H18N2O.C4H4O4/c1-15-6-7-16-13-9-11-3-5-14-4-2-10(11)8-12(13)15;5-3(6)1-2-4(7)8/h8-9,14H,2-7H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;4-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
(E)-but-2-enedioic acid;4-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine has a molecular weight of 334.37 g/mol, XLogP of 0.92, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;4-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine is sourced from PubChem (CID 169428200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).