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

C25H30N2O6 — CID 167712801

IUPAC(E)-but-2-enedioic acid;4-(2-methoxyethyl)-5-phenyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
SMILESCOCCN1CCOc2cc3c(c(-c4ccccc4)c21)CCNCC3.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H26N2O2.C4H4O4/c1-24-13-11-23-12-14-25-19-15-17-7-9-22-10-8-18(17)20(21(19)23)16-5-3-2-4-6-16;5-3(6)1-2-4(7)8/h2-6,15,22H,7-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyMFLYNXPRJQYURG-WLHGVMLRSA-N
MW454.52 g/mol
LogP2.60
Rot. Bonds6

About (E)-but-2-enedioic acid;4-(2-methoxyethyl)-5-phenyl-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-phenyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine (PubChem CID 167712801) has the molecular formula C25H30N2O6 and a molecular weight of 454.52 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;4-(2-methoxyethyl)-5-phenyl-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-phenyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
PubChem CID167712801
Molecular FormulaC25H30N2O6
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Name(E)-but-2-enedioic acid;4-(2-methoxyethyl)-5-phenyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
SMILESCOCCN1CCOc2cc3c(c(-c4ccccc4)c21)CCNCC3.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H26N2O2.C4H4O4/c1-24-13-11-23-12-14-25-19-15-17-7-9-22-10-8-18(17)20(21(19)23)16-5-3-2-4-6-16;5-3(6)1-2-4(7)8/h2-6,15,22H,7-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyMFLYNXPRJQYURG-WLHGVMLRSA-N
XLogP2.60
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;4-(2-methoxyethyl)-5-phenyl-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-phenyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine (CID 167712801) is (E)-but-2-enedioic acid;4-(2-methoxyethyl)-5-phenyl-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-phenyl-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-phenyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine is COCCN1CCOc2cc3c(c(-c4ccccc4)c21)CCNCC3.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;4-(2-methoxyethyl)-5-phenyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
The InChIKey is MFLYNXPRJQYURG-WLHGVMLRSA-N. The full InChI is InChI=1S/C21H26N2O2.C4H4O4/c1-24-13-11-23-12-14-25-19-15-17-7-9-22-10-8-18(17)20(21(19)23)16-5-3-2-4-6-16;5-3(6)1-2-4(7)8/h2-6,15,22H,7-14H2,1H3;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-phenyl-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-phenyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine has a molecular weight of 454.52 g/mol, XLogP of 2.60, 6 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-phenyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine is sourced from PubChem (CID 167712801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).