1-methyl-5-[3-(5H-tetrazol-5-yl)phenyl]benzo[i][1,5]benzodiazepine-2,4-dione

C21H16N6O2 — CID 46873754

IUPAC1-methyl-5-[3-(5H-tetrazol-5-yl)phenyl]benzo[i][1,5]benzodiazepine-2,4-dione
SMILESCN1C(=O)CC(=O)N(c2cccc(C3N=NN=N3)c2)c2ccc3ccccc3c21
InChIInChI=1S/C21H16N6O2/c1-26-18(28)12-19(29)27(15-7-4-6-14(11-15)21-22-24-25-23-21)17-10-9-13-5-2-3-8-16(13)20(17)26/h2-11,21H,12H2,1H3
InChIKeyHPHFWOQVPSDKBG-UHFFFAOYSA-N
MW384.40 g/mol
LogP4.70
Rot. Bonds2

About 1-methyl-5-[3-(5H-tetrazol-5-yl)phenyl]benzo[i][1,5]benzodiazepine-2,4-dione

1-methyl-5-[3-(5H-tetrazol-5-yl)phenyl]benzo[i][1,5]benzodiazepine-2,4-dione (PubChem CID 46873754) has the molecular formula C21H16N6O2 and a molecular weight of 384.40 g/mol. Its IUPAC name is 1-methyl-5-[3-(5H-tetrazol-5-yl)phenyl]benzo[i][1,5]benzodiazepine-2,4-dione.

Molecular Properties

Compound Name1-methyl-5-[3-(5H-tetrazol-5-yl)phenyl]benzo[i][1,5]benzodiazepine-2,4-dione
PubChem CID46873754
Molecular FormulaC21H16N6O2
Molecular Weight384.40 g/mol
Exact Mass384.13
IUPAC Name1-methyl-5-[3-(5H-tetrazol-5-yl)phenyl]benzo[i][1,5]benzodiazepine-2,4-dione
SMILESCN1C(=O)CC(=O)N(c2cccc(C3N=NN=N3)c2)c2ccc3ccccc3c21
InChIInChI=1S/C21H16N6O2/c1-26-18(28)12-19(29)27(15-7-4-6-14(11-15)21-22-24-25-23-21)17-10-9-13-5-2-3-8-16(13)20(17)26/h2-11,21H,12H2,1H3
InChIKeyHPHFWOQVPSDKBG-UHFFFAOYSA-N
XLogP4.70
TPSA90.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[3-(5H-tetrazol-5-yl)phenyl]benzo[i][1,5]benzodiazepine-2,4-dione?
The IUPAC name of 1-methyl-5-[3-(5H-tetrazol-5-yl)phenyl]benzo[i][1,5]benzodiazepine-2,4-dione (CID 46873754) is 1-methyl-5-[3-(5H-tetrazol-5-yl)phenyl]benzo[i][1,5]benzodiazepine-2,4-dione.
What is the SMILES notation for 1-methyl-5-[3-(5H-tetrazol-5-yl)phenyl]benzo[i][1,5]benzodiazepine-2,4-dione?
The canonical SMILES for 1-methyl-5-[3-(5H-tetrazol-5-yl)phenyl]benzo[i][1,5]benzodiazepine-2,4-dione is CN1C(=O)CC(=O)N(c2cccc(C3N=NN=N3)c2)c2ccc3ccccc3c21.
What is the InChIKey of 1-methyl-5-[3-(5H-tetrazol-5-yl)phenyl]benzo[i][1,5]benzodiazepine-2,4-dione?
The InChIKey is HPHFWOQVPSDKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O2/c1-26-18(28)12-19(29)27(15-7-4-6-14(11-15)21-22-24-25-23-21)17-10-9-13-5-2-3-8-16(13)20(17)26/h2-11,21H,12H2,1H3.
What are the key properties of 1-methyl-5-[3-(5H-tetrazol-5-yl)phenyl]benzo[i][1,5]benzodiazepine-2,4-dione?
1-methyl-5-[3-(5H-tetrazol-5-yl)phenyl]benzo[i][1,5]benzodiazepine-2,4-dione has a molecular weight of 384.40 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[3-(5H-tetrazol-5-yl)phenyl]benzo[i][1,5]benzodiazepine-2,4-dione is sourced from PubChem (CID 46873754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).