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

C20H17ClN4O — CID 3045834

IUPAC(2E)-8-chloro-2-(dimethylaminomethylidene)-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one
SMILESCN(C)/C=C1/N=C2CN=C(c3ccccc3)c3cc(Cl)ccc3N2C1=O
InChIInChI=1S/C20H17ClN4O/c1-24(2)12-16-20(26)25-17-9-8-14(21)10-15(17)19(22-11-18(25)23-16)13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3/b16-12+
InChIKeyCNPFZBDPBTUMKB-FOWTUZBSSA-N
MW364.84 g/mol
LogP3.34
Rot. Bonds2

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

(2E)-8-chloro-2-(dimethylaminomethylidene)-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one (PubChem CID 3045834) has the molecular formula C20H17ClN4O and a molecular weight of 364.84 g/mol. Its IUPAC name is (2E)-8-chloro-2-(dimethylaminomethylidene)-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one.

Molecular Properties

Compound Name(2E)-8-chloro-2-(dimethylaminomethylidene)-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one
PubChem CID3045834
Molecular FormulaC20H17ClN4O
Molecular Weight364.84 g/mol
Exact Mass364.11
IUPAC Name(2E)-8-chloro-2-(dimethylaminomethylidene)-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one
SMILESCN(C)/C=C1/N=C2CN=C(c3ccccc3)c3cc(Cl)ccc3N2C1=O
InChIInChI=1S/C20H17ClN4O/c1-24(2)12-16-20(26)25-17-9-8-14(21)10-15(17)19(22-11-18(25)23-16)13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3/b16-12+
InChIKeyCNPFZBDPBTUMKB-FOWTUZBSSA-N
XLogP3.34
TPSA48.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.84
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diazepam
CID 3016
Flurazepam
CID 3393
Ro 5-4864
CID 1688
Prazepam
CID 4890
Halazepam
CID 31640
Pinazepam
CID 40391
Fludiazepam
CID 3369
Loprazolam
CID 3033860
Flurazepam Hydrochloride
CID 14434
Chlorodiazepam
CID 76168
Tetrazepam
CID 25215
Flurazepam Monohydrochloride
CID 37368

Frequently Asked Questions

What is the IUPAC name of (2E)-8-chloro-2-(dimethylaminomethylidene)-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one?
The IUPAC name of (2E)-8-chloro-2-(dimethylaminomethylidene)-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one (CID 3045834) is (2E)-8-chloro-2-(dimethylaminomethylidene)-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one.
What is the SMILES notation for (2E)-8-chloro-2-(dimethylaminomethylidene)-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one?
The canonical SMILES for (2E)-8-chloro-2-(dimethylaminomethylidene)-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one is CN(C)/C=C1/N=C2CN=C(c3ccccc3)c3cc(Cl)ccc3N2C1=O.
What is the InChIKey of (2E)-8-chloro-2-(dimethylaminomethylidene)-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one?
The InChIKey is CNPFZBDPBTUMKB-FOWTUZBSSA-N. The full InChI is InChI=1S/C20H17ClN4O/c1-24(2)12-16-20(26)25-17-9-8-14(21)10-15(17)19(22-11-18(25)23-16)13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3/b16-12+.
What are the key properties of (2E)-8-chloro-2-(dimethylaminomethylidene)-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one?
(2E)-8-chloro-2-(dimethylaminomethylidene)-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one has a molecular weight of 364.84 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-8-chloro-2-(dimethylaminomethylidene)-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one is sourced from PubChem (CID 3045834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).