(2E)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;methanesulfonic acid

C24H25ClN6O6S — CID 3036679

IUPAC(2E)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;methanesulfonic acid
SMILESCN1CCN(/C=C2/N=C3CN=C(c4ccccc4Cl)c4cc([N+](=O)[O-])ccc4N3C2=O)CC1.CS(=O)(=O)O
InChIInChI=1S/C23H21ClN6O3.CH4O3S/c1-27-8-10-28(11-9-27)14-19-23(31)29-20-7-6-15(30(32)33)12-17(20)22(25-13-21(29)26-19)16-4-2-3-5-18(16)24;1-5(2,3)4/h2-7,12,14H,8-11,13H2,1H3;1H3,(H,2,3,4)/b19-14+;
InChIKeyDDSDPQHQLNAGLJ-UGAWPWHASA-N
MW561.02 g/mol
LogP2.44
Rot. Bonds3

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

(2E)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;methanesulfonic acid (PubChem CID 3036679) has the molecular formula C24H25ClN6O6S and a molecular weight of 561.02 g/mol. Its IUPAC name is (2E)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;methanesulfonic acid.

Molecular Properties

Compound Name(2E)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;methanesulfonic acid
PubChem CID3036679
Molecular FormulaC24H25ClN6O6S
Molecular Weight561.02 g/mol
Exact Mass560.12
IUPAC Name(2E)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;methanesulfonic acid
SMILESCN1CCN(/C=C2/N=C3CN=C(c4ccccc4Cl)c4cc([N+](=O)[O-])ccc4N3C2=O)CC1.CS(=O)(=O)O
InChIInChI=1S/C23H21ClN6O3.CH4O3S/c1-27-8-10-28(11-9-27)14-19-23(31)29-20-7-6-15(30(32)33)12-17(20)22(25-13-21(29)26-19)16-4-2-3-5-18(16)24;1-5(2,3)4/h2-7,12,14H,8-11,13H2,1H3;1H3,(H,2,3,4)/b19-14+;
InChIKeyDDSDPQHQLNAGLJ-UGAWPWHASA-N
XLogP2.44
TPSA149.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.02
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Loprazolam
CID 3033860
Triazulenone, (E)-
CID 3036680
Loprazolam mesilate
CID 6917853
(2Z)-6-(2-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one
CID 12371485
1H-Imidazo(1,2-a)(1,4)benzodiazepin-1-one, 2,4-dihydro-6-(2-chlorophenyl)-2-((4-ethyl-1-piperazinyl)methylene)-8-nitro-
CID 3036450
1H-Imidazo(1,2-a)(1,4)benzodiazepin-1-one, 2,4-dihydro-2-((4-methyl-1-piperazinyl)methylene)-8-nitro-6-phenyl-
CID 3045840
1H-Imidazo(1,2-a)(1,4)benzodiazepin-1-one, 2,4-dihydro-6-(2-fluorophenyl)-2-((4-methylpiperazinyl)methylene)-8-nitro-
CID 3045854
1H-Imidazo(1,2-a)(1,4)benzodiazepin-1-one, 2,4-dihydro-2-((4-ethyl-1-piperazinyl)methylene)-6-(2-fluorophenyl)-8-nitro-
CID 3045862
(2Z)-6-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one
CID 10005315
(2Z)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one
CID 12371480
(2Z)-2-[(4-ethylpiperazin-1-yl)methylidene]-6-(2-fluorophenyl)-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one
CID 12371488
6-(2-Chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-2,4-dihydro-1H-imidazo[1,2-a][1,4]benzodiazepin-1-one
CID 62179

Frequently Asked Questions

What is the IUPAC name of (2E)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;methanesulfonic acid?
The IUPAC name of (2E)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;methanesulfonic acid (CID 3036679) is (2E)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;methanesulfonic acid.
What is the SMILES notation for (2E)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;methanesulfonic acid?
The canonical SMILES for (2E)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;methanesulfonic acid is CN1CCN(/C=C2/N=C3CN=C(c4ccccc4Cl)c4cc([N+](=O)[O-])ccc4N3C2=O)CC1.CS(=O)(=O)O.
What is the InChIKey of (2E)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;methanesulfonic acid?
The InChIKey is DDSDPQHQLNAGLJ-UGAWPWHASA-N. The full InChI is InChI=1S/C23H21ClN6O3.CH4O3S/c1-27-8-10-28(11-9-27)14-19-23(31)29-20-7-6-15(30(32)33)12-17(20)22(25-13-21(29)26-19)16-4-2-3-5-18(16)24;1-5(2,3)4/h2-7,12,14H,8-11,13H2,1H3;1H3,(H,2,3,4)/b19-14+;.
What are the key properties of (2E)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;methanesulfonic acid?
(2E)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;methanesulfonic acid has a molecular weight of 561.02 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;methanesulfonic acid is sourced from PubChem (CID 3036679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).