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

C23H22N6O3 — CID 3045840

IUPAC(2E)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one
SMILESCN1CCN(/C=C2/N=C3CN=C(c4ccccc4)c4cc([N+](=O)[O-])ccc4N3C2=O)CC1
InChIInChI=1S/C23H22N6O3/c1-26-9-11-27(12-10-26)15-19-23(30)28-20-8-7-17(29(31)32)13-18(20)22(24-14-21(28)25-19)16-5-3-2-4-6-16/h2-8,13,15H,9-12,14H2,1H3/b19-15+
InChIKeyXLARXRWJGXBUCM-XDJHFCHBSA-N
MW430.47 g/mol
LogP2.28
Rot. Bonds3

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

(2E)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one (PubChem CID 3045840) has the molecular formula C23H22N6O3 and a molecular weight of 430.47 g/mol. Its IUPAC name is (2E)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one.

Molecular Properties

Compound Name(2E)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one
PubChem CID3045840
Molecular FormulaC23H22N6O3
Molecular Weight430.47 g/mol
Exact Mass430.18
IUPAC Name(2E)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one
SMILESCN1CCN(/C=C2/N=C3CN=C(c4ccccc4)c4cc([N+](=O)[O-])ccc4N3C2=O)CC1
InChIInChI=1S/C23H22N6O3/c1-26-9-11-27(12-10-26)15-19-23(30)28-20-8-7-17(29(31)32)13-18(20)22(24-14-21(28)25-19)16-5-3-2-4-6-16/h2-8,13,15H,9-12,14H2,1H3/b19-15+
InChIKeyXLARXRWJGXBUCM-XDJHFCHBSA-N
XLogP2.28
TPSA94.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

(2Z)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;copper
CID 174501592
(2Z)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;hydron;chloride
CID 174964618
potassium;(2Z)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;hydride
CID 174775710
2-(chloromethyl)oxirane;(2Z)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one
CID 174965743
2-[(4-methylpiperazin-1-yl)methylidene]-6-phenyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one
CID 75283060
(2E)-2-[(4-ethylpiperazin-1-yl)methylidene]-6-(2-fluorophenyl)-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one
CID 3045862
(2Z)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;1-propylsulfonylazetidine
CID 174642262
(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
potassium;1-methyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one;chloride
CID 67873195
1-(ethoxymethyl)-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 154094936
2-(chloromethyl)-1-methyl-7-nitro-5-phenyl-2,3-dihydro-1,4-benzodiazepine
CID 12923440
7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 4506

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one?
The IUPAC name of (2E)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one (CID 3045840) is (2E)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one.
What is the SMILES notation for (2E)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one?
The canonical SMILES for (2E)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one is CN1CCN(/C=C2/N=C3CN=C(c4ccccc4)c4cc([N+](=O)[O-])ccc4N3C2=O)CC1.
What is the InChIKey of (2E)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one?
The InChIKey is XLARXRWJGXBUCM-XDJHFCHBSA-N. The full InChI is InChI=1S/C23H22N6O3/c1-26-9-11-27(12-10-26)15-19-23(30)28-20-8-7-17(29(31)32)13-18(20)22(24-14-21(28)25-19)16-5-3-2-4-6-16/h2-8,13,15H,9-12,14H2,1H3/b19-15+.
What are the key properties of (2E)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one?
(2E)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one has a molecular weight of 430.47 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one is sourced from PubChem (CID 3045840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).