5-[3-hydroxy-4-[1-(2-phenylethyl)imidazol-2-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione

C30H24N4O3 — CID 137018806

IUPAC5-[3-hydroxy-4-[1-(2-phenylethyl)imidazol-2-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione
SMILESO=C1CC(=O)N(c2ccc(-c3nccn3CCc3ccccc3)c(O)c2)c2ccc3ccccc3c2N1
InChIInChI=1S/C30H24N4O3/c35-26-18-22(11-12-24(26)30-31-15-17-33(30)16-14-20-6-2-1-3-7-20)34-25-13-10-21-8-4-5-9-23(21)29(25)32-27(36)19-28(34)37/h1-13,15,17-18,35H,14,16,19H2,(H,32,36)
InChIKeyIATIIOPGQZRQBZ-UHFFFAOYSA-N
MW488.55 g/mol
LogP5.66
Rot. Bonds5

About 5-[3-hydroxy-4-[1-(2-phenylethyl)imidazol-2-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione

5-[3-hydroxy-4-[1-(2-phenylethyl)imidazol-2-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione (PubChem CID 137018806) has the molecular formula C30H24N4O3 and a molecular weight of 488.55 g/mol. Its IUPAC name is 5-[3-hydroxy-4-[1-(2-phenylethyl)imidazol-2-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione.

Molecular Properties

Compound Name5-[3-hydroxy-4-[1-(2-phenylethyl)imidazol-2-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione
PubChem CID137018806
Molecular FormulaC30H24N4O3
Molecular Weight488.55 g/mol
Exact Mass488.18
IUPAC Name5-[3-hydroxy-4-[1-(2-phenylethyl)imidazol-2-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione
SMILESO=C1CC(=O)N(c2ccc(-c3nccn3CCc3ccccc3)c(O)c2)c2ccc3ccccc3c2N1
InChIInChI=1S/C30H24N4O3/c35-26-18-22(11-12-24(26)30-31-15-17-33(30)16-14-20-6-2-1-3-7-20)34-25-13-10-21-8-4-5-9-23(21)29(25)32-27(36)19-28(34)37/h1-13,15,17-18,35H,14,16,19H2,(H,32,36)
InChIKeyIATIIOPGQZRQBZ-UHFFFAOYSA-N
XLogP5.66
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.55
LogP ≤ 55.66
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-[3-hydroxy-4-[1-(2-phenylethyl)imidazol-2-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione?
The IUPAC name of 5-[3-hydroxy-4-[1-(2-phenylethyl)imidazol-2-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione (CID 137018806) is 5-[3-hydroxy-4-[1-(2-phenylethyl)imidazol-2-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione.
What is the SMILES notation for 5-[3-hydroxy-4-[1-(2-phenylethyl)imidazol-2-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione?
The canonical SMILES for 5-[3-hydroxy-4-[1-(2-phenylethyl)imidazol-2-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione is O=C1CC(=O)N(c2ccc(-c3nccn3CCc3ccccc3)c(O)c2)c2ccc3ccccc3c2N1.
What is the InChIKey of 5-[3-hydroxy-4-[1-(2-phenylethyl)imidazol-2-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione?
The InChIKey is IATIIOPGQZRQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O3/c35-26-18-22(11-12-24(26)30-31-15-17-33(30)16-14-20-6-2-1-3-7-20)34-25-13-10-21-8-4-5-9-23(21)29(25)32-27(36)19-28(34)37/h1-13,15,17-18,35H,14,16,19H2,(H,32,36).
What are the key properties of 5-[3-hydroxy-4-[1-(2-phenylethyl)imidazol-2-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione?
5-[3-hydroxy-4-[1-(2-phenylethyl)imidazol-2-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione has a molecular weight of 488.55 g/mol, XLogP of 5.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-hydroxy-4-[1-(2-phenylethyl)imidazol-2-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione is sourced from PubChem (CID 137018806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).