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

C20H13FN6O2 — CID 153343358

IUPAC5-[4-fluoro-3-(2H-tetrazol-5-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione
SMILESO=C1CC(=O)N(c2ccc(F)c(-c3nn[nH]n3)c2)c2ccc3ccccc3c2N1
InChIInChI=1S/C20H13FN6O2/c21-15-7-6-12(9-14(15)20-23-25-26-24-20)27-16-8-5-11-3-1-2-4-13(11)19(16)22-17(28)10-18(27)29/h1-9H,10H2,(H,22,28)(H,23,24,25,26)
InChIKeyZTTTVELIDFZFKP-UHFFFAOYSA-N
MW388.36 g/mol
LogP3.17
Rot. Bonds2

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

5-[4-fluoro-3-(2H-tetrazol-5-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione (PubChem CID 153343358) has the molecular formula C20H13FN6O2 and a molecular weight of 388.36 g/mol. Its IUPAC name is 5-[4-fluoro-3-(2H-tetrazol-5-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione.

Molecular Properties

Compound Name5-[4-fluoro-3-(2H-tetrazol-5-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione
PubChem CID153343358
Molecular FormulaC20H13FN6O2
Molecular Weight388.36 g/mol
Exact Mass388.11
IUPAC Name5-[4-fluoro-3-(2H-tetrazol-5-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione
SMILESO=C1CC(=O)N(c2ccc(F)c(-c3nn[nH]n3)c2)c2ccc3ccccc3c2N1
InChIInChI=1S/C20H13FN6O2/c21-15-7-6-12(9-14(15)20-23-25-26-24-20)27-16-8-5-11-3-1-2-4-13(11)19(16)22-17(28)10-18(27)29/h1-9H,10H2,(H,22,28)(H,23,24,25,26)
InChIKeyZTTTVELIDFZFKP-UHFFFAOYSA-N
XLogP3.17
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.36
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-[4-fluoro-3-(2H-tetrazol-5-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione?
The IUPAC name of 5-[4-fluoro-3-(2H-tetrazol-5-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione (CID 153343358) is 5-[4-fluoro-3-(2H-tetrazol-5-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione.
What is the SMILES notation for 5-[4-fluoro-3-(2H-tetrazol-5-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione?
The canonical SMILES for 5-[4-fluoro-3-(2H-tetrazol-5-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione is O=C1CC(=O)N(c2ccc(F)c(-c3nn[nH]n3)c2)c2ccc3ccccc3c2N1.
What is the InChIKey of 5-[4-fluoro-3-(2H-tetrazol-5-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione?
The InChIKey is ZTTTVELIDFZFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN6O2/c21-15-7-6-12(9-14(15)20-23-25-26-24-20)27-16-8-5-11-3-1-2-4-13(11)19(16)22-17(28)10-18(27)29/h1-9H,10H2,(H,22,28)(H,23,24,25,26).
What are the key properties of 5-[4-fluoro-3-(2H-tetrazol-5-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione?
5-[4-fluoro-3-(2H-tetrazol-5-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione has a molecular weight of 388.36 g/mol, XLogP of 3.17, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-fluoro-3-(2H-tetrazol-5-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione is sourced from PubChem (CID 153343358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).