5-[(4R)-8-chloro-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-3-propan-2-yl-1,2,4-oxadiazole

C23H19ClFN5O — CID 172508947

IUPAC5-[(4R)-8-chloro-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(-c2ncn3c2[C@@H](C)N=C(c2ccccc2F)c2cc(Cl)ccc2-3)n1
InChIInChI=1S/C23H19ClFN5O/c1-12(2)22-28-23(31-29-22)20-21-13(3)27-19(15-6-4-5-7-17(15)25)16-10-14(24)8-9-18(16)30(21)11-26-20/h4-13H,1-3H3/t13-/m1/s1
InChIKeyUVYLKJZLKFSESP-CYBMUJFWSA-N
MW435.89 g/mol
LogP5.75
Rot. Bonds3

About 5-[(4R)-8-chloro-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-3-propan-2-yl-1,2,4-oxadiazole

5-[(4R)-8-chloro-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-3-propan-2-yl-1,2,4-oxadiazole (PubChem CID 172508947) has the molecular formula C23H19ClFN5O and a molecular weight of 435.89 g/mol. Its IUPAC name is 5-[(4R)-8-chloro-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-3-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(4R)-8-chloro-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-3-propan-2-yl-1,2,4-oxadiazole
PubChem CID172508947
Molecular FormulaC23H19ClFN5O
Molecular Weight435.89 g/mol
Exact Mass435.13
IUPAC Name5-[(4R)-8-chloro-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(-c2ncn3c2[C@@H](C)N=C(c2ccccc2F)c2cc(Cl)ccc2-3)n1
InChIInChI=1S/C23H19ClFN5O/c1-12(2)22-28-23(31-29-22)20-21-13(3)27-19(15-6-4-5-7-17(15)25)16-10-14(24)8-9-18(16)30(21)11-26-20/h4-13H,1-3H3/t13-/m1/s1
InChIKeyUVYLKJZLKFSESP-CYBMUJFWSA-N
XLogP5.75
TPSA69.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.89
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[(4R)-8-chloro-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-3-propan-2-yl-1,2,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(4R)-8-chloro-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[(4R)-8-chloro-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-3-propan-2-yl-1,2,4-oxadiazole (CID 172508947) is 5-[(4R)-8-chloro-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-3-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(4R)-8-chloro-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(4R)-8-chloro-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-3-propan-2-yl-1,2,4-oxadiazole is CC(C)c1noc(-c2ncn3c2[C@@H](C)N=C(c2ccccc2F)c2cc(Cl)ccc2-3)n1.
What is the InChIKey of 5-[(4R)-8-chloro-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is UVYLKJZLKFSESP-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H19ClFN5O/c1-12(2)22-28-23(31-29-22)20-21-13(3)27-19(15-6-4-5-7-17(15)25)16-10-14(24)8-9-18(16)30(21)11-26-20/h4-13H,1-3H3/t13-/m1/s1.
What are the key properties of 5-[(4R)-8-chloro-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-3-propan-2-yl-1,2,4-oxadiazole?
5-[(4R)-8-chloro-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-3-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 435.89 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R)-8-chloro-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-3-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 172508947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).