7-bromo-3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one

C17H14BrN5O2 — CID 10340921

IUPAC7-bromo-3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
SMILESCN1Cc2c(-c3noc(C4CC4)n3)ncn2-c2cccc(Br)c2C1=O
InChIInChI=1S/C17H14BrN5O2/c1-22-7-12-14(15-20-16(25-21-15)9-5-6-9)19-8-23(12)11-4-2-3-10(18)13(11)17(22)24/h2-4,8-9H,5-7H2,1H3
InChIKeyKHUNKWFSOQLMEI-UHFFFAOYSA-N
MW400.24 g/mol
LogP3.15
Rot. Bonds2

About 7-bromo-3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one

7-bromo-3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one (PubChem CID 10340921) has the molecular formula C17H14BrN5O2 and a molecular weight of 400.24 g/mol. Its IUPAC name is 7-bromo-3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name7-bromo-3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
PubChem CID10340921
Molecular FormulaC17H14BrN5O2
Molecular Weight400.24 g/mol
Exact Mass399.03
IUPAC Name7-bromo-3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
SMILESCN1Cc2c(-c3noc(C4CC4)n3)ncn2-c2cccc(Br)c2C1=O
InChIInChI=1S/C17H14BrN5O2/c1-22-7-12-14(15-20-16(25-21-15)9-5-6-9)19-8-23(12)11-4-2-3-10(18)13(11)17(22)24/h2-4,8-9H,5-7H2,1H3
InChIKeyKHUNKWFSOQLMEI-UHFFFAOYSA-N
XLogP3.15
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.24
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one?
The IUPAC name of 7-bromo-3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one (CID 10340921) is 7-bromo-3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one.
What is the SMILES notation for 7-bromo-3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one?
The canonical SMILES for 7-bromo-3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one is CN1Cc2c(-c3noc(C4CC4)n3)ncn2-c2cccc(Br)c2C1=O.
What is the InChIKey of 7-bromo-3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one?
The InChIKey is KHUNKWFSOQLMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN5O2/c1-22-7-12-14(15-20-16(25-21-15)9-5-6-9)19-8-23(12)11-4-2-3-10(18)13(11)17(22)24/h2-4,8-9H,5-7H2,1H3.
What are the key properties of 7-bromo-3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one?
7-bromo-3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one has a molecular weight of 400.24 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one is sourced from PubChem (CID 10340921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).