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

C22H15IN4O3 — CID 2307656

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

(E)-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 2307656) has the molecular formula C22H15IN4O3 and a molecular weight of 510.29 g/mol. Its IUPAC name is (E)-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(3-nitrophenyl)prop-2-enamide
• PubChem CID: 2307656
• Molecular Formula: C22H15IN4O3
• Molecular Weight: 510.29 g/mol
• Exact Mass: 510.02
• IUPAC Name: (E)-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(3-nitrophenyl)prop-2-enamide
• SMILES: O=C(/C=C/c1cccc([N+](=O)[O-])c1)/N=C1\N=C2C=CC(I)=CN2Cc2ccccc21
• InChI: InChI=1S/C22H15IN4O3/c23-17-9-10-20-24-22(19-7-2-1-5-16(19)13-26(20)14-17)25-21(28)11-8-15-4-3-6-18(12-15)27(29)30/h1-12,14H,13H2/b11-8+,25-22-
• InChIKey: ZENHCJMQCSOUSH-KPSTZBGQSA-N
• XLogP: 4.64
• TPSA: 88.17 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.29
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (E)-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(3-nitrophenyl)prop-2-enamide (CID 2307656) is (E)-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(3-nitrophenyl)prop-2-enamide.

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

The canonical SMILES for (E)-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(3-nitrophenyl)prop-2-enamide is O=C(/C=C/c1cccc([N+](=O)[O-])c1)/N=C1\N=C2C=CC(I)=CN2Cc2ccccc21.

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

The InChIKey is ZENHCJMQCSOUSH-KPSTZBGQSA-N. The full InChI is InChI=1S/C22H15IN4O3/c23-17-9-10-20-24-22(19-7-2-1-5-16(19)13-26(20)14-17)25-21(28)11-8-15-4-3-6-18(12-15)27(29)30/h1-12,14H,13H2/b11-8+,25-22-.

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

(E)-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 510.29 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 2307656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).