5-(3-methyl-1,2-benzoxazol-6-yl)-1H-benzo[g][1,5]benzodiazepine-2,4-dione

C21H15N3O3 — CID 56643939

IUPAC5-(3-methyl-1,2-benzoxazol-6-yl)-1H-benzo[g][1,5]benzodiazepine-2,4-dione
SMILESCc1noc2cc(N3C(=O)CC(=O)Nc4c3ccc3ccccc43)ccc12
InChIInChI=1S/C21H15N3O3/c1-12-15-8-7-14(10-18(15)27-23-12)24-17-9-6-13-4-2-3-5-16(13)21(17)22-19(25)11-20(24)26/h2-10H,11H2,1H3,(H,22,25)
InChIKeyNYFQRUULOPULTG-UHFFFAOYSA-N
MW357.37 g/mol
LogP4.30
Rot. Bonds1

About 5-(3-methyl-1,2-benzoxazol-6-yl)-1H-benzo[g][1,5]benzodiazepine-2,4-dione

5-(3-methyl-1,2-benzoxazol-6-yl)-1H-benzo[g][1,5]benzodiazepine-2,4-dione (PubChem CID 56643939) has the molecular formula C21H15N3O3 and a molecular weight of 357.37 g/mol. Its IUPAC name is 5-(3-methyl-1,2-benzoxazol-6-yl)-1H-benzo[g][1,5]benzodiazepine-2,4-dione.

Molecular Properties

Compound Name5-(3-methyl-1,2-benzoxazol-6-yl)-1H-benzo[g][1,5]benzodiazepine-2,4-dione
PubChem CID56643939
Molecular FormulaC21H15N3O3
Molecular Weight357.37 g/mol
Exact Mass357.11
IUPAC Name5-(3-methyl-1,2-benzoxazol-6-yl)-1H-benzo[g][1,5]benzodiazepine-2,4-dione
SMILESCc1noc2cc(N3C(=O)CC(=O)Nc4c3ccc3ccccc43)ccc12
InChIInChI=1S/C21H15N3O3/c1-12-15-8-7-14(10-18(15)27-23-12)24-17-9-6-13-4-2-3-5-16(13)21(17)22-19(25)11-20(24)26/h2-10H,11H2,1H3,(H,22,25)
InChIKeyNYFQRUULOPULTG-UHFFFAOYSA-N
XLogP4.30
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-[3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione
CID 135957054
5-[2-(5H-tetrazol-5-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione
CID 46873627
N-[4-(2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)phenyl]-2-methylpyridine-3-carboxamide;hydrochloride
CID 71657266
5-[4-fluoro-3-(2H-tetrazol-5-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione
CID 153343358
potassium;hydride;5-[3-(2H-tetrazol-5-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione
CID 173380754
5-(4-pyrrolidin-2-ylphenyl)-1H-benzo[g][1,5]benzodiazepine-2,4-dione
CID 46872033
9-methyl-5-[3-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione
CID 165413190
N'-hydroxy-3-(9-methyl-2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)benzenecarboximidamide
CID 174156643
N'-hydroxy-3-(10-methyl-2,4-dioxo-1H-benzo[i][1,5]benzodiazepin-5-yl)benzenecarboximidamide
CID 174156657
5-[4-[2-[2-(3-hydroxyphenyl)ethyl]imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione;hydrochloride
CID 121330688
5-[4-[1-[(6-methoxy-2-pyridinyl)methyl]imidazol-2-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione;hydrochloride
CID 121330664
1-(2-chlorophenyl)-N-[4-(2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)phenyl]methanesulfinamide
CID 170448981

Frequently Asked Questions

What is the IUPAC name of 5-(3-methyl-1,2-benzoxazol-6-yl)-1H-benzo[g][1,5]benzodiazepine-2,4-dione?
The IUPAC name of 5-(3-methyl-1,2-benzoxazol-6-yl)-1H-benzo[g][1,5]benzodiazepine-2,4-dione (CID 56643939) is 5-(3-methyl-1,2-benzoxazol-6-yl)-1H-benzo[g][1,5]benzodiazepine-2,4-dione.
What is the SMILES notation for 5-(3-methyl-1,2-benzoxazol-6-yl)-1H-benzo[g][1,5]benzodiazepine-2,4-dione?
The canonical SMILES for 5-(3-methyl-1,2-benzoxazol-6-yl)-1H-benzo[g][1,5]benzodiazepine-2,4-dione is Cc1noc2cc(N3C(=O)CC(=O)Nc4c3ccc3ccccc43)ccc12.
What is the InChIKey of 5-(3-methyl-1,2-benzoxazol-6-yl)-1H-benzo[g][1,5]benzodiazepine-2,4-dione?
The InChIKey is NYFQRUULOPULTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O3/c1-12-15-8-7-14(10-18(15)27-23-12)24-17-9-6-13-4-2-3-5-16(13)21(17)22-19(25)11-20(24)26/h2-10H,11H2,1H3,(H,22,25).
What are the key properties of 5-(3-methyl-1,2-benzoxazol-6-yl)-1H-benzo[g][1,5]benzodiazepine-2,4-dione?
5-(3-methyl-1,2-benzoxazol-6-yl)-1H-benzo[g][1,5]benzodiazepine-2,4-dione has a molecular weight of 357.37 g/mol, XLogP of 4.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methyl-1,2-benzoxazol-6-yl)-1H-benzo[g][1,5]benzodiazepine-2,4-dione is sourced from PubChem (CID 56643939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).