(E)-but-2-enedioic acid;1-phenyl-3-(2-pyrrolidin-1-ylethyl)-5H-2,3-benzodiazepin-4-one

C25H27N3O5 — CID 6445637

IUPAC(E)-but-2-enedioic acid;1-phenyl-3-(2-pyrrolidin-1-ylethyl)-5H-2,3-benzodiazepin-4-one
SMILESO=C(O)/C=C/C(=O)O.O=C1Cc2ccccc2C(c2ccccc2)=NN1CCN1CCCC1
InChIInChI=1S/C21H23N3O.C4H4O4/c25-20-16-18-10-4-5-11-19(18)21(17-8-2-1-3-9-17)22-24(20)15-14-23-12-6-7-13-23;5-3(6)1-2-4(7)8/h1-5,8-11H,6-7,12-16H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyWRKNRUKKMIEOGY-WLHGVMLRSA-N
MW449.51 g/mol
LogP2.63
Rot. Bonds6

About (E)-but-2-enedioic acid;1-phenyl-3-(2-pyrrolidin-1-ylethyl)-5H-2,3-benzodiazepin-4-one

(E)-but-2-enedioic acid;1-phenyl-3-(2-pyrrolidin-1-ylethyl)-5H-2,3-benzodiazepin-4-one (PubChem CID 6445637) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-phenyl-3-(2-pyrrolidin-1-ylethyl)-5H-2,3-benzodiazepin-4-one.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-phenyl-3-(2-pyrrolidin-1-ylethyl)-5H-2,3-benzodiazepin-4-one
PubChem CID6445637
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name(E)-but-2-enedioic acid;1-phenyl-3-(2-pyrrolidin-1-ylethyl)-5H-2,3-benzodiazepin-4-one
SMILESO=C(O)/C=C/C(=O)O.O=C1Cc2ccccc2C(c2ccccc2)=NN1CCN1CCCC1
InChIInChI=1S/C21H23N3O.C4H4O4/c25-20-16-18-10-4-5-11-19(18)21(17-8-2-1-3-9-17)22-24(20)15-14-23-12-6-7-13-23;5-3(6)1-2-4(7)8/h1-5,8-11H,6-7,12-16H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyWRKNRUKKMIEOGY-WLHGVMLRSA-N
XLogP2.63
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-but-2-enedioic acid;1-phenyl-3-(2-pyrrolidin-1-ylethyl)-5H-2,3-benzodiazepin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-phenyl-3-(2-pyrrolidin-1-ylethyl)-5H-2,3-benzodiazepin-4-one?
The IUPAC name of (E)-but-2-enedioic acid;1-phenyl-3-(2-pyrrolidin-1-ylethyl)-5H-2,3-benzodiazepin-4-one (CID 6445637) is (E)-but-2-enedioic acid;1-phenyl-3-(2-pyrrolidin-1-ylethyl)-5H-2,3-benzodiazepin-4-one.
What is the SMILES notation for (E)-but-2-enedioic acid;1-phenyl-3-(2-pyrrolidin-1-ylethyl)-5H-2,3-benzodiazepin-4-one?
The canonical SMILES for (E)-but-2-enedioic acid;1-phenyl-3-(2-pyrrolidin-1-ylethyl)-5H-2,3-benzodiazepin-4-one is O=C(O)/C=C/C(=O)O.O=C1Cc2ccccc2C(c2ccccc2)=NN1CCN1CCCC1.
What is the InChIKey of (E)-but-2-enedioic acid;1-phenyl-3-(2-pyrrolidin-1-ylethyl)-5H-2,3-benzodiazepin-4-one?
The InChIKey is WRKNRUKKMIEOGY-WLHGVMLRSA-N. The full InChI is InChI=1S/C21H23N3O.C4H4O4/c25-20-16-18-10-4-5-11-19(18)21(17-8-2-1-3-9-17)22-24(20)15-14-23-12-6-7-13-23;5-3(6)1-2-4(7)8/h1-5,8-11H,6-7,12-16H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-phenyl-3-(2-pyrrolidin-1-ylethyl)-5H-2,3-benzodiazepin-4-one?
(E)-but-2-enedioic acid;1-phenyl-3-(2-pyrrolidin-1-ylethyl)-5H-2,3-benzodiazepin-4-one has a molecular weight of 449.51 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-phenyl-3-(2-pyrrolidin-1-ylethyl)-5H-2,3-benzodiazepin-4-one is sourced from PubChem (CID 6445637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).