potassium;(2Z)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;hydride

C23H22ClKN6O3 — CID 174775710

IUPACpotassium;(2Z)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;hydride
SMILESCN1CCN(/C=C2\N=C3CN=C(c4ccccc4Cl)c4cc([N+](=O)[O-])ccc4N3C2=O)CC1.[H-].[K+]
InChIInChI=1S/C23H21ClN6O3.K.H/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;;/h2-7,12,14H,8-11,13H2,1H3;;/q;+1;-1/b19-14-;;
InChIKeyNUANCCKYODJRIA-MHZTUVSFSA-N
MW505.02 g/mol
LogP0.05
Rot. Bonds3

About potassium;(2Z)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;hydride

potassium;(2Z)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;hydride (PubChem CID 174775710) has the molecular formula C23H22ClKN6O3 and a molecular weight of 505.02 g/mol. Its IUPAC name is potassium;(2Z)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;hydride.

Molecular Properties

Compound Namepotassium;(2Z)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;hydride
PubChem CID174775710
Molecular FormulaC23H22ClKN6O3
Molecular Weight505.02 g/mol
Exact Mass504.11
IUPAC Namepotassium;(2Z)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;hydride
SMILESCN1CCN(/C=C2\N=C3CN=C(c4ccccc4Cl)c4cc([N+](=O)[O-])ccc4N3C2=O)CC1.[H-].[K+]
InChIInChI=1S/C23H21ClN6O3.K.H/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;;/h2-7,12,14H,8-11,13H2,1H3;;/q;+1;-1/b19-14-;;
InChIKeyNUANCCKYODJRIA-MHZTUVSFSA-N
XLogP0.05
TPSA94.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.02
LogP ≤ 50.05
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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Frequently Asked Questions

What is the IUPAC name of potassium;(2Z)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;hydride?
The IUPAC name of 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) is potassium;(2Z)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;hydride.
What is the SMILES notation for potassium;(2Z)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;hydride?
The canonical SMILES for potassium;(2Z)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;hydride is CN1CCN(/C=C2\N=C3CN=C(c4ccccc4Cl)c4cc([N+](=O)[O-])ccc4N3C2=O)CC1.[H-].[K+].
What is the InChIKey of potassium;(2Z)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;hydride?
The InChIKey is NUANCCKYODJRIA-MHZTUVSFSA-N. The full InChI is InChI=1S/C23H21ClN6O3.K.H/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;;/h2-7,12,14H,8-11,13H2,1H3;;/q;+1;-1/b19-14-;;.
What are the key properties of potassium;(2Z)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;hydride?
potassium;(2Z)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;hydride has a molecular weight of 505.02 g/mol, XLogP of 0.05, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;(2Z)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;hydride is sourced from PubChem (CID 174775710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).