(E)-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(4-chlorophenyl)prop-2-enamide

C22H15BrClN3O — CID 2312423

About (E)-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(4-chlorophenyl)prop-2-enamide

(E)-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(4-chlorophenyl)prop-2-enamide (PubChem CID 2312423) has the molecular formula C22H15BrClN3O and a molecular weight of 452.74 g/mol. Its IUPAC name is (E)-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(4-chlorophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(4-chlorophenyl)prop-2-enamide
• PubChem CID: 2312423
• Molecular Formula: C22H15BrClN3O
• Molecular Weight: 452.74 g/mol
• Exact Mass: 451.01
• IUPAC Name: (E)-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(4-chlorophenyl)prop-2-enamide
• SMILES: O=C(/C=C/c1ccc(Cl)cc1)/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21
• InChI: InChI=1S/C22H15BrClN3O/c23-17-8-11-20-25-22(19-4-2-1-3-16(19)13-27(20)14-17)26-21(28)12-7-15-5-9-18(24)10-6-15/h1-12,14H,13H2/b12-7+,26-22-
• InChIKey: UFTBWANFQKEEST-ZTZPXUSLSA-N
• XLogP: 5.35
• TPSA: 45.03 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.74
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(4-chlorophenyl)prop-2-enamide?

The IUPAC name of (E)-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(4-chlorophenyl)prop-2-enamide (CID 2312423) is (E)-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(4-chlorophenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(4-chlorophenyl)prop-2-enamide?

The canonical SMILES for (E)-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(4-chlorophenyl)prop-2-enamide is O=C(/C=C/c1ccc(Cl)cc1)/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21.

What is the InChIKey of (E)-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(4-chlorophenyl)prop-2-enamide?

The InChIKey is UFTBWANFQKEEST-ZTZPXUSLSA-N. The full InChI is InChI=1S/C22H15BrClN3O/c23-17-8-11-20-25-22(19-4-2-1-3-16(19)13-27(20)14-17)26-21(28)12-7-15-5-9-18(24)10-6-15/h1-12,14H,13H2/b12-7+,26-22-.

What are the key properties of (E)-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(4-chlorophenyl)prop-2-enamide?

(E)-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(4-chlorophenyl)prop-2-enamide has a molecular weight of 452.74 g/mol, XLogP of 5.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(4-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 2312423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).