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

C23H22ClN5O — CID 3045835

IUPAC(2E)-8-chloro-2-[(4-methylpiperazin-1-yl)methylidene]-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one
SMILESCN1CCN(/C=C2/N=C3CN=C(c4ccccc4)c4cc(Cl)ccc4N3C2=O)CC1
InChIInChI=1S/C23H22ClN5O/c1-27-9-11-28(12-10-27)15-19-23(30)29-20-8-7-17(24)13-18(20)22(25-14-21(29)26-19)16-5-3-2-4-6-16/h2-8,13,15H,9-12,14H2,1H3/b19-15+
InChIKeyCESZFDMCWXRLMR-XDJHFCHBSA-N
MW419.92 g/mol
LogP3.02
Rot. Bonds2

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

(2E)-8-chloro-2-[(4-methylpiperazin-1-yl)methylidene]-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one (PubChem CID 3045835) has the molecular formula C23H22ClN5O and a molecular weight of 419.92 g/mol. Its IUPAC name is (2E)-8-chloro-2-[(4-methylpiperazin-1-yl)methylidene]-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one.

Molecular Properties

Compound Name(2E)-8-chloro-2-[(4-methylpiperazin-1-yl)methylidene]-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one
PubChem CID3045835
Molecular FormulaC23H22ClN5O
Molecular Weight419.92 g/mol
Exact Mass419.15
IUPAC Name(2E)-8-chloro-2-[(4-methylpiperazin-1-yl)methylidene]-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one
SMILESCN1CCN(/C=C2/N=C3CN=C(c4ccccc4)c4cc(Cl)ccc4N3C2=O)CC1
InChIInChI=1S/C23H22ClN5O/c1-27-9-11-28(12-10-27)15-19-23(30)29-20-8-7-17(24)13-18(20)22(25-14-21(29)26-19)16-5-3-2-4-6-16/h2-8,13,15H,9-12,14H2,1H3/b19-15+
InChIKeyCESZFDMCWXRLMR-XDJHFCHBSA-N
XLogP3.02
TPSA51.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.92
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-8-chloro-2-[(4-methylpiperazin-1-yl)methylidene]-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one?
The IUPAC name of (2E)-8-chloro-2-[(4-methylpiperazin-1-yl)methylidene]-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one (CID 3045835) is (2E)-8-chloro-2-[(4-methylpiperazin-1-yl)methylidene]-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one.
What is the SMILES notation for (2E)-8-chloro-2-[(4-methylpiperazin-1-yl)methylidene]-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one?
The canonical SMILES for (2E)-8-chloro-2-[(4-methylpiperazin-1-yl)methylidene]-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one is CN1CCN(/C=C2/N=C3CN=C(c4ccccc4)c4cc(Cl)ccc4N3C2=O)CC1.
What is the InChIKey of (2E)-8-chloro-2-[(4-methylpiperazin-1-yl)methylidene]-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one?
The InChIKey is CESZFDMCWXRLMR-XDJHFCHBSA-N. The full InChI is InChI=1S/C23H22ClN5O/c1-27-9-11-28(12-10-27)15-19-23(30)29-20-8-7-17(24)13-18(20)22(25-14-21(29)26-19)16-5-3-2-4-6-16/h2-8,13,15H,9-12,14H2,1H3/b19-15+.
What are the key properties of (2E)-8-chloro-2-[(4-methylpiperazin-1-yl)methylidene]-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one?
(2E)-8-chloro-2-[(4-methylpiperazin-1-yl)methylidene]-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one has a molecular weight of 419.92 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-8-chloro-2-[(4-methylpiperazin-1-yl)methylidene]-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one is sourced from PubChem (CID 3045835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).