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

C23H28N4O6 — CID 162329729

IUPAC(E)-but-2-enedioic acid;5-methyl-4-(2-pyrazin-2-yloxyethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
SMILESCc1c2c(cc3c1N(CCOc1cnccn1)CCO3)CCNCC2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H24N4O2.C4H4O4/c1-14-16-3-5-20-4-2-15(16)12-17-19(14)23(8-10-24-17)9-11-25-18-13-21-6-7-22-18;5-3(6)1-2-4(7)8/h6-7,12-13,20H,2-5,8-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyBNGJUVNZOGYMGN-WLHGVMLRSA-N
MW456.50 g/mol
LogP1.46
Rot. Bonds6

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

(E)-but-2-enedioic acid;5-methyl-4-(2-pyrazin-2-yloxyethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine (PubChem CID 162329729) has the molecular formula C23H28N4O6 and a molecular weight of 456.50 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;5-methyl-4-(2-pyrazin-2-yloxyethyl)-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;5-methyl-4-(2-pyrazin-2-yloxyethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
PubChem CID162329729
Molecular FormulaC23H28N4O6
Molecular Weight456.50 g/mol
Exact Mass456.20
IUPAC Name(E)-but-2-enedioic acid;5-methyl-4-(2-pyrazin-2-yloxyethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
SMILESCc1c2c(cc3c1N(CCOc1cnccn1)CCO3)CCNCC2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H24N4O2.C4H4O4/c1-14-16-3-5-20-4-2-15(16)12-17-19(14)23(8-10-24-17)9-11-25-18-13-21-6-7-22-18;5-3(6)1-2-4(7)8/h6-7,12-13,20H,2-5,8-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyBNGJUVNZOGYMGN-WLHGVMLRSA-N
XLogP1.46
TPSA134.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-but-2-enedioic acid;5-methyl-4-(2-pyrazin-2-yloxyethyl)-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

Related Compounds

N-[(4-pyrazin-2-yloxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-7-amine;2,2,2-trifluoroacetic acid
CID 166363322
5-methyl-4-(2-pyrazin-2-yloxyethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
CID 58494929
Tert-butyl 5-methyl-4-(2-pyrazin-2-yloxyethyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 58495045
5-[2-Hydroxy-8-(pyrazin-2-ylmethoxy)-1,2,3,4-tetrahydroquinolin-6-yl]-1,3-dimethylpyridin-2-one
CID 154972487
(E)-but-2-enedioic acid;5-methyl-4-(2-pyrimidin-2-yloxyethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
CID 162305563
(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

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;5-methyl-4-(2-pyrazin-2-yloxyethyl)-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;5-methyl-4-(2-pyrazin-2-yloxyethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine (CID 162329729) is (E)-but-2-enedioic acid;5-methyl-4-(2-pyrazin-2-yloxyethyl)-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;5-methyl-4-(2-pyrazin-2-yloxyethyl)-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;5-methyl-4-(2-pyrazin-2-yloxyethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine is Cc1c2c(cc3c1N(CCOc1cnccn1)CCO3)CCNCC2.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;5-methyl-4-(2-pyrazin-2-yloxyethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
The InChIKey is BNGJUVNZOGYMGN-WLHGVMLRSA-N. The full InChI is InChI=1S/C19H24N4O2.C4H4O4/c1-14-16-3-5-20-4-2-15(16)12-17-19(14)23(8-10-24-17)9-11-25-18-13-21-6-7-22-18;5-3(6)1-2-4(7)8/h6-7,12-13,20H,2-5,8-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;5-methyl-4-(2-pyrazin-2-yloxyethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
(E)-but-2-enedioic acid;5-methyl-4-(2-pyrazin-2-yloxyethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine has a molecular weight of 456.50 g/mol, XLogP of 1.46, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;5-methyl-4-(2-pyrazin-2-yloxyethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine is sourced from PubChem (CID 162329729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).