7-chloro-5-methyl-3-(2-phenylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one

C20H14ClN3O — CID 19851586

IUPAC7-chloro-5-methyl-3-(2-phenylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
SMILESCN1Cc2c(C#Cc3ccccc3)ncn2-c2cccc(Cl)c2C1=O
InChIInChI=1S/C20H14ClN3O/c1-23-12-18-16(11-10-14-6-3-2-4-7-14)22-13-24(18)17-9-5-8-15(21)19(17)20(23)25/h2-9,13H,12H2,1H3
InChIKeyKDMMIKQMHNBKAV-UHFFFAOYSA-N
MW347.81 g/mol
LogP3.51
Rot. Bonds

About 7-chloro-5-methyl-3-(2-phenylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one

7-chloro-5-methyl-3-(2-phenylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one (PubChem CID 19851586) has the molecular formula C20H14ClN3O and a molecular weight of 347.81 g/mol. Its IUPAC name is 7-chloro-5-methyl-3-(2-phenylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name7-chloro-5-methyl-3-(2-phenylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
PubChem CID19851586
Molecular FormulaC20H14ClN3O
Molecular Weight347.81 g/mol
Exact Mass347.08
IUPAC Name7-chloro-5-methyl-3-(2-phenylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
SMILESCN1Cc2c(C#Cc3ccccc3)ncn2-c2cccc(Cl)c2C1=O
InChIInChI=1S/C20H14ClN3O/c1-23-12-18-16(11-10-14-6-3-2-4-7-14)22-13-24(18)17-9-5-8-15(21)19(17)20(23)25/h2-9,13H,12H2,1H3
InChIKeyKDMMIKQMHNBKAV-UHFFFAOYSA-N
XLogP3.51
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.81
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

FG 8205
CID 129710
Evt-201
CID 9885841
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3-isothiocyanato-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
CID 10423256
7-chloro-3-(5-ethyl-1,2,4-oxadiazol-3-yl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-methyl-3-(2-phenylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one?
The IUPAC name of 7-chloro-5-methyl-3-(2-phenylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one (CID 19851586) is 7-chloro-5-methyl-3-(2-phenylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one.
What is the SMILES notation for 7-chloro-5-methyl-3-(2-phenylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one?
The canonical SMILES for 7-chloro-5-methyl-3-(2-phenylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one is CN1Cc2c(C#Cc3ccccc3)ncn2-c2cccc(Cl)c2C1=O.
What is the InChIKey of 7-chloro-5-methyl-3-(2-phenylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one?
The InChIKey is KDMMIKQMHNBKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O/c1-23-12-18-16(11-10-14-6-3-2-4-7-14)22-13-24(18)17-9-5-8-15(21)19(17)20(23)25/h2-9,13H,12H2,1H3.
What are the key properties of 7-chloro-5-methyl-3-(2-phenylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one?
7-chloro-5-methyl-3-(2-phenylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one has a molecular weight of 347.81 g/mol, XLogP of 3.51, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-methyl-3-(2-phenylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one is sourced from PubChem (CID 19851586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).