(2E)-6-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;(2R,3R)-2,3-dihydroxybutanedioic acid

C28H29ClN6O9 — CID 3036449

IUPAC(2E)-6-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESCCN1CCN(/C=C2/N=C3CN=C(c4ccccc4Cl)c4cc([N+](=O)[O-])ccc4N3C2=O)CC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C24H23ClN6O3.C4H6O6/c1-2-28-9-11-29(12-10-28)15-20-24(32)30-21-8-7-16(31(33)34)13-18(21)23(26-14-22(30)27-20)17-5-3-4-6-19(17)25;5-1(3(7)8)2(6)4(9)10/h3-8,13,15H,2,9-12,14H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/b20-15+;/t;1-,2-/m.1/s1
InChIKeyIFQYUEWYONSODF-NYRCATDFSA-N
MW629.03 g/mol
LogP1.20
Rot. Bonds7

About (2E)-6-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;(2R,3R)-2,3-dihydroxybutanedioic acid

(2E)-6-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;(2R,3R)-2,3-dihydroxybutanedioic acid (PubChem CID 3036449) has the molecular formula C28H29ClN6O9 and a molecular weight of 629.03 g/mol. Its IUPAC name is (2E)-6-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;(2R,3R)-2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name(2E)-6-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;(2R,3R)-2,3-dihydroxybutanedioic acid
PubChem CID3036449
Molecular FormulaC28H29ClN6O9
Molecular Weight629.03 g/mol
Exact Mass628.17
IUPAC Name(2E)-6-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESCCN1CCN(/C=C2/N=C3CN=C(c4ccccc4Cl)c4cc([N+](=O)[O-])ccc4N3C2=O)CC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C24H23ClN6O3.C4H6O6/c1-2-28-9-11-29(12-10-28)15-20-24(32)30-21-8-7-16(31(33)34)13-18(21)23(26-14-22(30)27-20)17-5-3-4-6-19(17)25;5-1(3(7)8)2(6)4(9)10/h3-8,13,15H,2,9-12,14H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/b20-15+;/t;1-,2-/m.1/s1
InChIKeyIFQYUEWYONSODF-NYRCATDFSA-N
XLogP1.20
TPSA209.71 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.03
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2E)-6-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;(2R,3R)-2,3-dihydroxybutanedioic acid 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 (2E)-6-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;(2R,3R)-2,3-dihydroxybutanedioic acid?
The IUPAC name of (2E)-6-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;(2R,3R)-2,3-dihydroxybutanedioic acid (CID 3036449) is (2E)-6-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;(2R,3R)-2,3-dihydroxybutanedioic acid.
What is the SMILES notation for (2E)-6-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;(2R,3R)-2,3-dihydroxybutanedioic acid?
The canonical SMILES for (2E)-6-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;(2R,3R)-2,3-dihydroxybutanedioic acid is CCN1CCN(/C=C2/N=C3CN=C(c4ccccc4Cl)c4cc([N+](=O)[O-])ccc4N3C2=O)CC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of (2E)-6-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;(2R,3R)-2,3-dihydroxybutanedioic acid?
The InChIKey is IFQYUEWYONSODF-NYRCATDFSA-N. The full InChI is InChI=1S/C24H23ClN6O3.C4H6O6/c1-2-28-9-11-29(12-10-28)15-20-24(32)30-21-8-7-16(31(33)34)13-18(21)23(26-14-22(30)27-20)17-5-3-4-6-19(17)25;5-1(3(7)8)2(6)4(9)10/h3-8,13,15H,2,9-12,14H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/b20-15+;/t;1-,2-/m.1/s1.
What are the key properties of (2E)-6-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;(2R,3R)-2,3-dihydroxybutanedioic acid?
(2E)-6-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;(2R,3R)-2,3-dihydroxybutanedioic acid has a molecular weight of 629.03 g/mol, XLogP of 1.20, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;(2R,3R)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 3036449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).