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

C26H30N2O7 — CID 162315615

IUPAC(E)-but-2-enedioic acid;4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
SMILESCc1c2c(cc3c1N(Cc1ccc4c(c1)OCCO4)CCO3)CCNCC2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H26N2O3.C4H4O4/c1-15-18-5-7-23-6-4-17(18)13-21-22(15)24(8-9-25-21)14-16-2-3-19-20(12-16)27-11-10-26-19;5-3(6)1-2-4(7)8/h2-3,12-13,23H,4-11,14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyXBJDQMUTIHAOAK-WLHGVMLRSA-N
MW482.53 g/mol
LogP2.57
Rot. Bonds4

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

(E)-but-2-enedioic acid;4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine (PubChem CID 162315615) has the molecular formula C26H30N2O7 and a molecular weight of 482.53 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-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-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
PubChem CID162315615
Molecular FormulaC26H30N2O7
Molecular Weight482.53 g/mol
Exact Mass482.21
IUPAC Name(E)-but-2-enedioic acid;4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
SMILESCc1c2c(cc3c1N(Cc1ccc4c(c1)OCCO4)CCO3)CCNCC2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H26N2O3.C4H4O4/c1-15-18-5-7-23-6-4-17(18)13-21-22(15)24(8-9-25-21)14-16-2-3-19-20(12-16)27-11-10-26-19;5-3(6)1-2-4(7)8/h2-3,12-13,23H,4-11,14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyXBJDQMUTIHAOAK-WLHGVMLRSA-N
XLogP2.57
TPSA117.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-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-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine (CID 162315615) is (E)-but-2-enedioic acid;4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-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-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-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-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine is Cc1c2c(cc3c1N(Cc1ccc4c(c1)OCCO4)CCO3)CCNCC2.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
The InChIKey is XBJDQMUTIHAOAK-WLHGVMLRSA-N. The full InChI is InChI=1S/C22H26N2O3.C4H4O4/c1-15-18-5-7-23-6-4-17(18)13-21-22(15)24(8-9-25-21)14-16-2-3-19-20(12-16)27-11-10-26-19;5-3(6)1-2-4(7)8/h2-3,12-13,23H,4-11,14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
(E)-but-2-enedioic acid;4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine has a molecular weight of 482.53 g/mol, XLogP of 2.57, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine is sourced from PubChem (CID 162315615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).