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

C22H25N3O5 — CID 162331148

IUPAC(E)-but-2-enedioic acid;4-(pyridin-2-ylmethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
SMILESO=C(O)/C=C/C(=O)O.c1ccc(CN2CCOc3cc4c(cc32)CCNCC4)nc1
InChIInChI=1S/C18H21N3O.C4H4O4/c1-2-6-20-16(3-1)13-21-9-10-22-18-12-15-5-8-19-7-4-14(15)11-17(18)21;5-3(6)1-2-4(7)8/h1-3,6,11-12,19H,4-5,7-10,13H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyZNUGBJJXEBSXFR-WLHGVMLRSA-N
MW411.46 g/mol
LogP1.88
Rot. Bonds4

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

(E)-but-2-enedioic acid;4-(pyridin-2-ylmethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine (PubChem CID 162331148) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;4-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
PubChem CID162331148
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name(E)-but-2-enedioic acid;4-(pyridin-2-ylmethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
SMILESO=C(O)/C=C/C(=O)O.c1ccc(CN2CCOc3cc4c(cc32)CCNCC4)nc1
InChIInChI=1S/C18H21N3O.C4H4O4/c1-2-6-20-16(3-1)13-21-9-10-22-18-12-15-5-8-19-7-4-14(15)11-17(18)21;5-3(6)1-2-4(7)8/h1-3,6,11-12,19H,4-5,7-10,13H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyZNUGBJJXEBSXFR-WLHGVMLRSA-N
XLogP1.88
TPSA111.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 51.88
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-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine (CID 162331148) is (E)-but-2-enedioic acid;4-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine is O=C(O)/C=C/C(=O)O.c1ccc(CN2CCOc3cc4c(cc32)CCNCC4)nc1.
What is the InChIKey of (E)-but-2-enedioic acid;4-(pyridin-2-ylmethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
The InChIKey is ZNUGBJJXEBSXFR-WLHGVMLRSA-N. The full InChI is InChI=1S/C18H21N3O.C4H4O4/c1-2-6-20-16(3-1)13-21-9-10-22-18-12-15-5-8-19-7-4-14(15)11-17(18)21;5-3(6)1-2-4(7)8/h1-3,6,11-12,19H,4-5,7-10,13H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;4-(pyridin-2-ylmethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
(E)-but-2-enedioic acid;4-(pyridin-2-ylmethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine has a molecular weight of 411.46 g/mol, XLogP of 1.88, 4 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-(pyridin-2-ylmethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine is sourced from PubChem (CID 162331148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).