5-[2-(5H-tetrazol-5-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione

C20H14N6O2 — CID 46873627

IUPAC5-[2-(5H-tetrazol-5-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione
SMILESO=C1CC(=O)N(c2ccccc2C2N=NN=N2)c2ccc3ccccc3c2N1
InChIInChI=1S/C20H14N6O2/c27-17-11-18(28)26(15-8-4-3-7-14(15)20-22-24-25-23-20)16-10-9-12-5-1-2-6-13(12)19(16)21-17/h1-10,20H,11H2,(H,21,27)
InChIKeyHIVPCOYKRASGNP-UHFFFAOYSA-N
MW370.37 g/mol
LogP4.68
Rot. Bonds2

About 5-[2-(5H-tetrazol-5-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione

5-[2-(5H-tetrazol-5-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione (PubChem CID 46873627) has the molecular formula C20H14N6O2 and a molecular weight of 370.37 g/mol. Its IUPAC name is 5-[2-(5H-tetrazol-5-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione.

Molecular Properties

Compound Name5-[2-(5H-tetrazol-5-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione
PubChem CID46873627
Molecular FormulaC20H14N6O2
Molecular Weight370.37 g/mol
Exact Mass370.12
IUPAC Name5-[2-(5H-tetrazol-5-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione
SMILESO=C1CC(=O)N(c2ccccc2C2N=NN=N2)c2ccc3ccccc3c2N1
InChIInChI=1S/C20H14N6O2/c27-17-11-18(28)26(15-8-4-3-7-14(15)20-22-24-25-23-20)16-10-9-12-5-1-2-6-13(12)19(16)21-17/h1-10,20H,11H2,(H,21,27)
InChIKeyHIVPCOYKRASGNP-UHFFFAOYSA-N
XLogP4.68
TPSA98.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(3-methyl-1,2-benzoxazol-6-yl)-1H-benzo[g][1,5]benzodiazepine-2,4-dione
CID 56643939
5-(4-pyrrolidin-2-ylphenyl)-1H-benzo[g][1,5]benzodiazepine-2,4-dione
CID 46872033
5-[3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione
CID 135957054
potassium;hydride;5-[3-(2H-tetrazol-5-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione
CID 173380754
5-[4-fluoro-3-(2H-tetrazol-5-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione
CID 153343358
1-(2-chlorophenyl)-N-[4-(2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)phenyl]methanesulfinamide
CID 170448981
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-[2-[1-[4-(trifluoromethyl)phenyl]ethyl]imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione
CID 121330595
5-naphthalen-1-yl-5H-tetrazole
CID 174663110
1-methyl-5-[3-(5H-tetrazol-5-yl)phenyl]benzo[i][1,5]benzodiazepine-2,4-dione
CID 46873754
5-[4-[1-[(6-methoxy-2-pyridinyl)methyl]imidazol-2-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione;hydrochloride
CID 121330664
3-phenyl-1H-benzo[e]indol-2-one
CID 11139819

Frequently Asked Questions

What is the IUPAC name of 5-[2-(5H-tetrazol-5-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione?
The IUPAC name of 5-[2-(5H-tetrazol-5-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione (CID 46873627) is 5-[2-(5H-tetrazol-5-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione.
What is the SMILES notation for 5-[2-(5H-tetrazol-5-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione?
The canonical SMILES for 5-[2-(5H-tetrazol-5-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione is O=C1CC(=O)N(c2ccccc2C2N=NN=N2)c2ccc3ccccc3c2N1.
What is the InChIKey of 5-[2-(5H-tetrazol-5-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione?
The InChIKey is HIVPCOYKRASGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N6O2/c27-17-11-18(28)26(15-8-4-3-7-14(15)20-22-24-25-23-20)16-10-9-12-5-1-2-6-13(12)19(16)21-17/h1-10,20H,11H2,(H,21,27).
What are the key properties of 5-[2-(5H-tetrazol-5-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione?
5-[2-(5H-tetrazol-5-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione has a molecular weight of 370.37 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5H-tetrazol-5-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione is sourced from PubChem (CID 46873627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).