(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

C23H28N4O6 — CID 162305563

IUPAC(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
SMILESCc1c2c(cc3c1N(CCOc1ncccn1)CCO3)CCNCC2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H24N4O2.C4H4O4/c1-14-16-4-8-20-7-3-15(16)13-17-18(14)23(9-11-24-17)10-12-25-19-21-5-2-6-22-19;5-3(6)1-2-4(7)8/h2,5-6,13,20H,3-4,7-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyIVXZHXABYUMAQD-WLHGVMLRSA-N
MW456.50 g/mol
LogP1.46
Rot. Bonds6

About (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

(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 (PubChem CID 162305563) 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-pyrimidin-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-pyrimidin-2-yloxyethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
PubChem CID162305563
Molecular FormulaC23H28N4O6
Molecular Weight456.50 g/mol
Exact Mass456.20
IUPAC Name(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
SMILESCc1c2c(cc3c1N(CCOc1ncccn1)CCO3)CCNCC2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H24N4O2.C4H4O4/c1-14-16-4-8-20-7-3-15(16)13-17-18(14)23(9-11-24-17)10-12-25-19-21-5-2-6-22-19;5-3(6)1-2-4(7)8/h2,5-6,13,20H,3-4,7-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyIVXZHXABYUMAQD-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'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1c2c(cc3c1N(CCOc1ncccn1)CCO3)CCNCC2.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (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?
The InChIKey is IVXZHXABYUMAQD-WLHGVMLRSA-N. The full InChI is InChI=1S/C19H24N4O2.C4H4O4/c1-14-16-4-8-20-7-3-15(16)13-17-18(14)23(9-11-24-17)10-12-25-19-21-5-2-6-22-19;5-3(6)1-2-4(7)8/h2,5-6,13,20H,3-4,7-12H2,1H3;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-pyrimidin-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-pyrimidin-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-pyrimidin-2-yloxyethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine is sourced from PubChem (CID 162305563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).