6-(2-chlorophenyl)-2-[4-(dimethylphosphorylmethyl)piperazin-1-yl]-4-methylidene-8-nitro-2H-imidazo[1,2-a][1,4]benzodiazepin-1-one

C25H26ClN6O4P — CID 54350183

IUPAC6-(2-chlorophenyl)-2-[4-(dimethylphosphorylmethyl)piperazin-1-yl]-4-methylidene-8-nitro-2H-imidazo[1,2-a][1,4]benzodiazepin-1-one
SMILESC=C1N=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N2C(=O)C(N3CCN(CP(C)(C)=O)CC3)N=C12
InChIInChI=1S/C25H26ClN6O4P/c1-16-23-28-24(30-12-10-29(11-13-30)15-37(2,3)36)25(33)31(23)21-9-8-17(32(34)35)14-19(21)22(27-16)18-6-4-5-7-20(18)26/h4-9,14,24H,1,10-13,15H2,2-3H3
InChIKeyUFDWAIMXOSHLGY-UHFFFAOYSA-N
MW540.95 g/mol
LogP3.88
Rot. Bonds5

About 6-(2-chlorophenyl)-2-[4-(dimethylphosphorylmethyl)piperazin-1-yl]-4-methylidene-8-nitro-2H-imidazo[1,2-a][1,4]benzodiazepin-1-one

6-(2-chlorophenyl)-2-[4-(dimethylphosphorylmethyl)piperazin-1-yl]-4-methylidene-8-nitro-2H-imidazo[1,2-a][1,4]benzodiazepin-1-one (PubChem CID 54350183) has the molecular formula C25H26ClN6O4P and a molecular weight of 540.95 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-2-[4-(dimethylphosphorylmethyl)piperazin-1-yl]-4-methylidene-8-nitro-2H-imidazo[1,2-a][1,4]benzodiazepin-1-one.

Molecular Properties

Compound Name6-(2-chlorophenyl)-2-[4-(dimethylphosphorylmethyl)piperazin-1-yl]-4-methylidene-8-nitro-2H-imidazo[1,2-a][1,4]benzodiazepin-1-one
PubChem CID54350183
Molecular FormulaC25H26ClN6O4P
Molecular Weight540.95 g/mol
Exact Mass540.14
IUPAC Name6-(2-chlorophenyl)-2-[4-(dimethylphosphorylmethyl)piperazin-1-yl]-4-methylidene-8-nitro-2H-imidazo[1,2-a][1,4]benzodiazepin-1-one
SMILESC=C1N=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N2C(=O)C(N3CCN(CP(C)(C)=O)CC3)N=C12
InChIInChI=1S/C25H26ClN6O4P/c1-16-23-28-24(30-12-10-29(11-13-30)15-37(2,3)36)25(33)31(23)21-9-8-17(32(34)35)14-19(21)22(27-16)18-6-4-5-7-20(18)26/h4-9,14,24H,1,10-13,15H2,2-3H3
InChIKeyUFDWAIMXOSHLGY-UHFFFAOYSA-N
XLogP3.88
TPSA111.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.95
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
6-(2-chlorophenyl)-4,4-dimethyl-8-nitro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 20508560
5-(2-chlorophenyl)-3-(diethylaminomethylidene)-1-[2-(dimethylamino)ethyl]-7-nitro-1,4-benzodiazepin-2-one
CID 152751335
1-[6-(2-chlorophenyl)-2,4-dimethyl-9-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl]-N,N-dimethylmethanamine
CID 21487139
1-[7-(2-chlorophenyl)-9-nitro-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]-N,N-dimethylmethanamine
CID 21431456
5-(2-chlorophenyl)-3-fluoro-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
CID 23332704
5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
CID 87845370
(2E)-2-[(4-ethylpiperazin-1-yl)methylidene]-6-(2-fluorophenyl)-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one
CID 3045862

Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-2-[4-(dimethylphosphorylmethyl)piperazin-1-yl]-4-methylidene-8-nitro-2H-imidazo[1,2-a][1,4]benzodiazepin-1-one?
The IUPAC name of 6-(2-chlorophenyl)-2-[4-(dimethylphosphorylmethyl)piperazin-1-yl]-4-methylidene-8-nitro-2H-imidazo[1,2-a][1,4]benzodiazepin-1-one (CID 54350183) is 6-(2-chlorophenyl)-2-[4-(dimethylphosphorylmethyl)piperazin-1-yl]-4-methylidene-8-nitro-2H-imidazo[1,2-a][1,4]benzodiazepin-1-one.
What is the SMILES notation for 6-(2-chlorophenyl)-2-[4-(dimethylphosphorylmethyl)piperazin-1-yl]-4-methylidene-8-nitro-2H-imidazo[1,2-a][1,4]benzodiazepin-1-one?
The canonical SMILES for 6-(2-chlorophenyl)-2-[4-(dimethylphosphorylmethyl)piperazin-1-yl]-4-methylidene-8-nitro-2H-imidazo[1,2-a][1,4]benzodiazepin-1-one is C=C1N=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N2C(=O)C(N3CCN(CP(C)(C)=O)CC3)N=C12.
What is the InChIKey of 6-(2-chlorophenyl)-2-[4-(dimethylphosphorylmethyl)piperazin-1-yl]-4-methylidene-8-nitro-2H-imidazo[1,2-a][1,4]benzodiazepin-1-one?
The InChIKey is UFDWAIMXOSHLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN6O4P/c1-16-23-28-24(30-12-10-29(11-13-30)15-37(2,3)36)25(33)31(23)21-9-8-17(32(34)35)14-19(21)22(27-16)18-6-4-5-7-20(18)26/h4-9,14,24H,1,10-13,15H2,2-3H3.
What are the key properties of 6-(2-chlorophenyl)-2-[4-(dimethylphosphorylmethyl)piperazin-1-yl]-4-methylidene-8-nitro-2H-imidazo[1,2-a][1,4]benzodiazepin-1-one?
6-(2-chlorophenyl)-2-[4-(dimethylphosphorylmethyl)piperazin-1-yl]-4-methylidene-8-nitro-2H-imidazo[1,2-a][1,4]benzodiazepin-1-one has a molecular weight of 540.95 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-2-[4-(dimethylphosphorylmethyl)piperazin-1-yl]-4-methylidene-8-nitro-2H-imidazo[1,2-a][1,4]benzodiazepin-1-one is sourced from PubChem (CID 54350183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).