(E)-but-2-enedioic acid;3-chloro-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one

C26H27ClN4O6 — CID 46905546

IUPAC(E)-but-2-enedioic acid;3-chloro-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one
SMILESO=C(O)/C=C/C(=O)O.O=C1c2ccccc2OC=C(Cl)N1CCCCN1CCC=C(c2ncccn2)C1
InChIInChI=1S/C22H23ClN4O2.C4H4O4/c23-20-16-29-19-9-2-1-8-18(19)22(28)27(20)14-4-3-12-26-13-5-7-17(15-26)21-24-10-6-11-25-21;5-3(6)1-2-4(7)8/h1-2,6-11,16H,3-5,12-15H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyDBVULBWURFNUBF-WLHGVMLRSA-N
MW526.98 g/mol
LogP3.63
Rot. Bonds8

About (E)-but-2-enedioic acid;3-chloro-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one

(E)-but-2-enedioic acid;3-chloro-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one (PubChem CID 46905546) has the molecular formula C26H27ClN4O6 and a molecular weight of 526.98 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;3-chloro-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;3-chloro-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one
PubChem CID46905546
Molecular FormulaC26H27ClN4O6
Molecular Weight526.98 g/mol
Exact Mass526.16
IUPAC Name(E)-but-2-enedioic acid;3-chloro-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one
SMILESO=C(O)/C=C/C(=O)O.O=C1c2ccccc2OC=C(Cl)N1CCCCN1CCC=C(c2ncccn2)C1
InChIInChI=1S/C22H23ClN4O2.C4H4O4/c23-20-16-29-19-9-2-1-8-18(19)22(28)27(20)14-4-3-12-26-13-5-7-17(15-26)21-24-10-6-11-25-21;5-3(6)1-2-4(7)8/h1-2,6-11,16H,3-5,12-15H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyDBVULBWURFNUBF-WLHGVMLRSA-N
XLogP3.63
TPSA133.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.98
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;3-chloro-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one?
The IUPAC name of (E)-but-2-enedioic acid;3-chloro-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one (CID 46905546) is (E)-but-2-enedioic acid;3-chloro-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one.
What is the SMILES notation for (E)-but-2-enedioic acid;3-chloro-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one?
The canonical SMILES for (E)-but-2-enedioic acid;3-chloro-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one is O=C(O)/C=C/C(=O)O.O=C1c2ccccc2OC=C(Cl)N1CCCCN1CCC=C(c2ncccn2)C1.
What is the InChIKey of (E)-but-2-enedioic acid;3-chloro-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one?
The InChIKey is DBVULBWURFNUBF-WLHGVMLRSA-N. The full InChI is InChI=1S/C22H23ClN4O2.C4H4O4/c23-20-16-29-19-9-2-1-8-18(19)22(28)27(20)14-4-3-12-26-13-5-7-17(15-26)21-24-10-6-11-25-21;5-3(6)1-2-4(7)8/h1-2,6-11,16H,3-5,12-15H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;3-chloro-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one?
(E)-but-2-enedioic acid;3-chloro-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one has a molecular weight of 526.98 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;3-chloro-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one is sourced from PubChem (CID 46905546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).