8-chloro-3-(methoxymethyl)-1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine

C20H18ClN3O — CID 12802019

IUPAC8-chloro-3-(methoxymethyl)-1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine
SMILESCOCc1nc(C)n2c1CN=C(c1ccccc1)c1cc(Cl)ccc1-2
InChIInChI=1S/C20H18ClN3O/c1-13-23-17(12-25-2)19-11-22-20(14-6-4-3-5-7-14)16-10-15(21)8-9-18(16)24(13)19/h3-10H,11-12H2,1-2H3
InChIKeyAFECOKGZKFILSQ-UHFFFAOYSA-N
MW351.84 g/mol
LogP4.33
Rot. Bonds3

About 8-chloro-3-(methoxymethyl)-1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine

8-chloro-3-(methoxymethyl)-1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine (PubChem CID 12802019) has the molecular formula C20H18ClN3O and a molecular weight of 351.84 g/mol. Its IUPAC name is 8-chloro-3-(methoxymethyl)-1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-3-(methoxymethyl)-1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine
PubChem CID12802019
Molecular FormulaC20H18ClN3O
Molecular Weight351.84 g/mol
Exact Mass351.11
IUPAC Name8-chloro-3-(methoxymethyl)-1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine
SMILESCOCc1nc(C)n2c1CN=C(c1ccccc1)c1cc(Cl)ccc1-2
InChIInChI=1S/C20H18ClN3O/c1-13-23-17(12-25-2)19-11-22-20(14-6-4-3-5-7-14)16-10-15(21)8-9-18(16)24(13)19/h3-10H,11-12H2,1-2H3
InChIKeyAFECOKGZKFILSQ-UHFFFAOYSA-N
XLogP4.33
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.84
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-(methoxymethyl)-1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine?
The IUPAC name of 8-chloro-3-(methoxymethyl)-1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine (CID 12802019) is 8-chloro-3-(methoxymethyl)-1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine.
What is the SMILES notation for 8-chloro-3-(methoxymethyl)-1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-3-(methoxymethyl)-1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine is COCc1nc(C)n2c1CN=C(c1ccccc1)c1cc(Cl)ccc1-2.
What is the InChIKey of 8-chloro-3-(methoxymethyl)-1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine?
The InChIKey is AFECOKGZKFILSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O/c1-13-23-17(12-25-2)19-11-22-20(14-6-4-3-5-7-14)16-10-15(21)8-9-18(16)24(13)19/h3-10H,11-12H2,1-2H3.
What are the key properties of 8-chloro-3-(methoxymethyl)-1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine?
8-chloro-3-(methoxymethyl)-1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine has a molecular weight of 351.84 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-(methoxymethyl)-1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine is sourced from PubChem (CID 12802019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).