9'-bromo-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one

C17H13BrN4O2 — CID 129140747

IUPAC9'-bromo-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
SMILESCN1C(=O)c2cc(-c3nnco3)cn2-c2cc(Br)ccc2C12CC2
InChIInChI=1S/C17H13BrN4O2/c1-21-16(23)14-6-10(15-20-19-9-24-15)8-22(14)13-7-11(18)2-3-12(13)17(21)4-5-17/h2-3,6-9H,4-5H2,1H3
InChIKeyGOXLCJCUFMNRLC-UHFFFAOYSA-N
MW385.22 g/mol
LogP3.36
Rot. Bonds1

About 9'-bromo-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one

9'-bromo-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one (PubChem CID 129140747) has the molecular formula C17H13BrN4O2 and a molecular weight of 385.22 g/mol. Its IUPAC name is 9'-bromo-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one.

Molecular Properties

Compound Name9'-bromo-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
PubChem CID129140747
Molecular FormulaC17H13BrN4O2
Molecular Weight385.22 g/mol
Exact Mass384.02
IUPAC Name9'-bromo-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
SMILESCN1C(=O)c2cc(-c3nnco3)cn2-c2cc(Br)ccc2C12CC2
InChIInChI=1S/C17H13BrN4O2/c1-21-16(23)14-6-10(15-20-19-9-24-15)8-22(14)13-7-11(18)2-3-12(13)17(21)4-5-17/h2-3,6-9H,4-5H2,1H3
InChIKeyGOXLCJCUFMNRLC-UHFFFAOYSA-N
XLogP3.36
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.22
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9'-bromo-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9'-bromo-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
The IUPAC name of 9'-bromo-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one (CID 129140747) is 9'-bromo-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one.
What is the SMILES notation for 9'-bromo-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
The canonical SMILES for 9'-bromo-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one is CN1C(=O)c2cc(-c3nnco3)cn2-c2cc(Br)ccc2C12CC2.
What is the InChIKey of 9'-bromo-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
The InChIKey is GOXLCJCUFMNRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4O2/c1-21-16(23)14-6-10(15-20-19-9-24-15)8-22(14)13-7-11(18)2-3-12(13)17(21)4-5-17/h2-3,6-9H,4-5H2,1H3.
What are the key properties of 9'-bromo-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
9'-bromo-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one has a molecular weight of 385.22 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9'-bromo-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one is sourced from PubChem (CID 129140747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).