7-chloro-8-fluoro-5-methyl-3-[5-(piperidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;hydrochloride

C20H21Cl2FN6O2 — CID 22914251

IUPAC7-chloro-8-fluoro-5-methyl-3-[5-(piperidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;hydrochloride
SMILESCN1Cc2c(-c3noc(CN4CCCCC4)n3)ncn2-c2ccc(F)c(Cl)c2C1=O.Cl
InChIInChI=1S/C20H20ClFN6O2.ClH/c1-26-9-14-18(19-24-15(30-25-19)10-27-7-3-2-4-8-27)23-11-28(14)13-6-5-12(22)17(21)16(13)20(26)29;/h5-6,11H,2-4,7-10H2,1H3;1H
InChIKeyYCAKPOLCQFLKHG-UHFFFAOYSA-N
MW467.33 g/mol
LogP3.71
Rot. Bonds3

About 7-chloro-8-fluoro-5-methyl-3-[5-(piperidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;hydrochloride

7-chloro-8-fluoro-5-methyl-3-[5-(piperidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;hydrochloride (PubChem CID 22914251) has the molecular formula C20H21Cl2FN6O2 and a molecular weight of 467.33 g/mol. Its IUPAC name is 7-chloro-8-fluoro-5-methyl-3-[5-(piperidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;hydrochloride.

Molecular Properties

Compound Name7-chloro-8-fluoro-5-methyl-3-[5-(piperidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;hydrochloride
PubChem CID22914251
Molecular FormulaC20H21Cl2FN6O2
Molecular Weight467.33 g/mol
Exact Mass466.11
IUPAC Name7-chloro-8-fluoro-5-methyl-3-[5-(piperidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;hydrochloride
SMILESCN1Cc2c(-c3noc(CN4CCCCC4)n3)ncn2-c2ccc(F)c(Cl)c2C1=O.Cl
InChIInChI=1S/C20H20ClFN6O2.ClH/c1-26-9-14-18(19-24-15(30-25-19)10-27-7-3-2-4-8-27)23-11-28(14)13-6-5-12(22)17(21)16(13)20(26)29;/h5-6,11H,2-4,7-10H2,1H3;1H
InChIKeyYCAKPOLCQFLKHG-UHFFFAOYSA-N
XLogP3.71
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.33
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-fluoro-5-methyl-3-[5-(piperidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;hydrochloride?
The IUPAC name of 7-chloro-8-fluoro-5-methyl-3-[5-(piperidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;hydrochloride (CID 22914251) is 7-chloro-8-fluoro-5-methyl-3-[5-(piperidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;hydrochloride.
What is the SMILES notation for 7-chloro-8-fluoro-5-methyl-3-[5-(piperidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;hydrochloride?
The canonical SMILES for 7-chloro-8-fluoro-5-methyl-3-[5-(piperidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;hydrochloride is CN1Cc2c(-c3noc(CN4CCCCC4)n3)ncn2-c2ccc(F)c(Cl)c2C1=O.Cl.
What is the InChIKey of 7-chloro-8-fluoro-5-methyl-3-[5-(piperidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;hydrochloride?
The InChIKey is YCAKPOLCQFLKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN6O2.ClH/c1-26-9-14-18(19-24-15(30-25-19)10-27-7-3-2-4-8-27)23-11-28(14)13-6-5-12(22)17(21)16(13)20(26)29;/h5-6,11H,2-4,7-10H2,1H3;1H.
What are the key properties of 7-chloro-8-fluoro-5-methyl-3-[5-(piperidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;hydrochloride?
7-chloro-8-fluoro-5-methyl-3-[5-(piperidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;hydrochloride has a molecular weight of 467.33 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-fluoro-5-methyl-3-[5-(piperidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;hydrochloride is sourced from PubChem (CID 22914251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).