(E)-N-[2-(6-bromo-4-oxo-3-phenylquinazolin-2-yl)-4-oxoazetidin-1-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide

C27H21BrN4O5 — CID 11124573

IUPAC(E)-N-[2-(6-bromo-4-oxo-3-phenylquinazolin-2-yl)-4-oxoazetidin-1-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NN2C(=O)CC2c2nc3ccc(Br)cc3c(=O)n2-c2ccccc2)ccc1O
InChIInChI=1S/C27H21BrN4O5/c1-37-23-13-16(7-11-22(23)33)8-12-24(34)30-32-21(15-25(32)35)26-29-20-10-9-17(28)14-19(20)27(36)31(26)18-5-3-2-4-6-18/h2-14,21,33H,15H2,1H3,(H,30,34)/b12-8+
InChIKeyMISIFZDSSZHMCP-XYOKQWHBSA-N
MW561.39 g/mol
LogP3.88
Rot. Bonds6

About (E)-N-[2-(6-bromo-4-oxo-3-phenylquinazolin-2-yl)-4-oxoazetidin-1-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide

(E)-N-[2-(6-bromo-4-oxo-3-phenylquinazolin-2-yl)-4-oxoazetidin-1-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide (PubChem CID 11124573) has the molecular formula C27H21BrN4O5 and a molecular weight of 561.39 g/mol. Its IUPAC name is (E)-N-[2-(6-bromo-4-oxo-3-phenylquinazolin-2-yl)-4-oxoazetidin-1-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(6-bromo-4-oxo-3-phenylquinazolin-2-yl)-4-oxoazetidin-1-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
PubChem CID11124573
Molecular FormulaC27H21BrN4O5
Molecular Weight561.39 g/mol
Exact Mass560.07
IUPAC Name(E)-N-[2-(6-bromo-4-oxo-3-phenylquinazolin-2-yl)-4-oxoazetidin-1-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NN2C(=O)CC2c2nc3ccc(Br)cc3c(=O)n2-c2ccccc2)ccc1O
InChIInChI=1S/C27H21BrN4O5/c1-37-23-13-16(7-11-22(23)33)8-12-24(34)30-32-21(15-25(32)35)26-29-20-10-9-17(28)14-19(20)27(36)31(26)18-5-3-2-4-6-18/h2-14,21,33H,15H2,1H3,(H,30,34)/b12-8+
InChIKeyMISIFZDSSZHMCP-XYOKQWHBSA-N
XLogP3.88
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.39
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-N-[2-(6-bromo-4-oxo-3-phenylquinazolin-2-yl)-4-oxoazetidin-1-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide 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)-N-[2-(6-bromo-4-oxo-3-phenylquinazolin-2-yl)-4-oxoazetidin-1-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(6-bromo-4-oxo-3-phenylquinazolin-2-yl)-4-oxoazetidin-1-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide (CID 11124573) is (E)-N-[2-(6-bromo-4-oxo-3-phenylquinazolin-2-yl)-4-oxoazetidin-1-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(6-bromo-4-oxo-3-phenylquinazolin-2-yl)-4-oxoazetidin-1-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(6-bromo-4-oxo-3-phenylquinazolin-2-yl)-4-oxoazetidin-1-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)NN2C(=O)CC2c2nc3ccc(Br)cc3c(=O)n2-c2ccccc2)ccc1O.
What is the InChIKey of (E)-N-[2-(6-bromo-4-oxo-3-phenylquinazolin-2-yl)-4-oxoazetidin-1-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
The InChIKey is MISIFZDSSZHMCP-XYOKQWHBSA-N. The full InChI is InChI=1S/C27H21BrN4O5/c1-37-23-13-16(7-11-22(23)33)8-12-24(34)30-32-21(15-25(32)35)26-29-20-10-9-17(28)14-19(20)27(36)31(26)18-5-3-2-4-6-18/h2-14,21,33H,15H2,1H3,(H,30,34)/b12-8+.
What are the key properties of (E)-N-[2-(6-bromo-4-oxo-3-phenylquinazolin-2-yl)-4-oxoazetidin-1-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
(E)-N-[2-(6-bromo-4-oxo-3-phenylquinazolin-2-yl)-4-oxoazetidin-1-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide has a molecular weight of 561.39 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(6-bromo-4-oxo-3-phenylquinazolin-2-yl)-4-oxoazetidin-1-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 11124573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).