1-(8-chloro-1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-N-methoxymethanimine

C20H17ClN4O — CID 54440462

IUPAC1-(8-chloro-1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-N-methoxymethanimine
SMILESCON=Cc1nc(C)n2c1CN=C(c1ccccc1)c1cc(Cl)ccc1-2
InChIInChI=1S/C20H17ClN4O/c1-13-24-17(11-23-26-2)19-12-22-20(14-6-4-3-5-7-14)16-10-15(21)8-9-18(16)25(13)19/h3-11H,12H2,1-2H3
InChIKeyWNSUEDRESYZGMP-UHFFFAOYSA-N
MW364.84 g/mol
LogP4.17
Rot. Bonds3

About 1-(8-chloro-1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-N-methoxymethanimine

1-(8-chloro-1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-N-methoxymethanimine (PubChem CID 54440462) has the molecular formula C20H17ClN4O and a molecular weight of 364.84 g/mol. Its IUPAC name is 1-(8-chloro-1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-N-methoxymethanimine.

Molecular Properties

Compound Name1-(8-chloro-1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-N-methoxymethanimine
PubChem CID54440462
Molecular FormulaC20H17ClN4O
Molecular Weight364.84 g/mol
Exact Mass364.11
IUPAC Name1-(8-chloro-1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-N-methoxymethanimine
SMILESCON=Cc1nc(C)n2c1CN=C(c1ccccc1)c1cc(Cl)ccc1-2
InChIInChI=1S/C20H17ClN4O/c1-13-24-17(11-23-26-2)19-12-22-20(14-6-4-3-5-7-14)16-10-15(21)8-9-18(16)25(13)19/h3-11H,12H2,1-2H3
InChIKeyWNSUEDRESYZGMP-UHFFFAOYSA-N
XLogP4.17
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.84
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 1-(8-chloro-1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-N-methoxymethanimine?
The IUPAC name of 1-(8-chloro-1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-N-methoxymethanimine (CID 54440462) is 1-(8-chloro-1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-N-methoxymethanimine.
What is the SMILES notation for 1-(8-chloro-1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-N-methoxymethanimine?
The canonical SMILES for 1-(8-chloro-1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-N-methoxymethanimine is CON=Cc1nc(C)n2c1CN=C(c1ccccc1)c1cc(Cl)ccc1-2.
What is the InChIKey of 1-(8-chloro-1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-N-methoxymethanimine?
The InChIKey is WNSUEDRESYZGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O/c1-13-24-17(11-23-26-2)19-12-22-20(14-6-4-3-5-7-14)16-10-15(21)8-9-18(16)25(13)19/h3-11H,12H2,1-2H3.
What are the key properties of 1-(8-chloro-1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-N-methoxymethanimine?
1-(8-chloro-1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-N-methoxymethanimine has a molecular weight of 364.84 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-chloro-1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-N-methoxymethanimine is sourced from PubChem (CID 54440462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).