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

C30H24N4O2 — CID 86763274

IUPAC5-[4-[2-(2-phenylethyl)imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione
SMILESO=C1CC(=O)N(c2ccc(-n3ccnc3CCc3ccccc3)cc2)c2ccc3ccccc3c2N1
InChIInChI=1S/C30H24N4O2/c35-28-20-29(36)34(26-16-11-22-8-4-5-9-25(22)30(26)32-28)24-14-12-23(13-15-24)33-19-18-31-27(33)17-10-21-6-2-1-3-7-21/h1-9,11-16,18-19H,10,17,20H2,(H,32,35)
InChIKeyMPWFIZOJGJVUHY-UHFFFAOYSA-N
MW472.55 g/mol
LogP5.82
Rot. Bonds5

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

5-[4-[2-(2-phenylethyl)imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione (PubChem CID 86763274) has the molecular formula C30H24N4O2 and a molecular weight of 472.55 g/mol. Its IUPAC name is 5-[4-[2-(2-phenylethyl)imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione.

Molecular Properties

Compound Name5-[4-[2-(2-phenylethyl)imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione
PubChem CID86763274
Molecular FormulaC30H24N4O2
Molecular Weight472.55 g/mol
Exact Mass472.19
IUPAC Name5-[4-[2-(2-phenylethyl)imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione
SMILESO=C1CC(=O)N(c2ccc(-n3ccnc3CCc3ccccc3)cc2)c2ccc3ccccc3c2N1
InChIInChI=1S/C30H24N4O2/c35-28-20-29(36)34(26-16-11-22-8-4-5-9-25(22)30(26)32-28)24-14-12-23(13-15-24)33-19-18-31-27(33)17-10-21-6-2-1-3-7-21/h1-9,11-16,18-19H,10,17,20H2,(H,32,35)
InChIKeyMPWFIZOJGJVUHY-UHFFFAOYSA-N
XLogP5.82
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.55
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[4-[2-(2-phenylethyl)imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione with MolForge

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Related Compounds

N-(Naphthalen-2-Yl)-2-[2-(Pyridin-2-Yl)-1h-Benzimidazol-1-Yl]acetamide
CID 46898106
4-(3-Imidazol-1-yl-phenyl)-8-phenyl-1,3-dihydro-benzo[b][1,4]diazepin-2-one
CID 22224570
3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]-N-propan-2-ylpropanamide
CID 44547186
3-Imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanamide
CID 44547187
3-imidazol-1-yl-N,2,2-trimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanamide
CID 44547331
3-imidazol-1-yl-N,N,2,2-tetramethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanamide
CID 44547332
3-imidazol-1-yl-N-naphthalen-2-ylpropanamide
CID 4833225
1-(3-Imidazol-1-ylpropyl)-3-naphthalen-1-ylurea
CID 2882511
US9873683, Example 31
CID 121330673
US9873683, Example 79
CID 121330692
US9873683, Example 38
CID 121330706
US9873683, Example 67
CID 121330709

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(2-phenylethyl)imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione?
The IUPAC name of 5-[4-[2-(2-phenylethyl)imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione (CID 86763274) is 5-[4-[2-(2-phenylethyl)imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione.
What is the SMILES notation for 5-[4-[2-(2-phenylethyl)imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione?
The canonical SMILES for 5-[4-[2-(2-phenylethyl)imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione is O=C1CC(=O)N(c2ccc(-n3ccnc3CCc3ccccc3)cc2)c2ccc3ccccc3c2N1.
What is the InChIKey of 5-[4-[2-(2-phenylethyl)imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione?
The InChIKey is MPWFIZOJGJVUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O2/c35-28-20-29(36)34(26-16-11-22-8-4-5-9-25(22)30(26)32-28)24-14-12-23(13-15-24)33-19-18-31-27(33)17-10-21-6-2-1-3-7-21/h1-9,11-16,18-19H,10,17,20H2,(H,32,35).
What are the key properties of 5-[4-[2-(2-phenylethyl)imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione?
5-[4-[2-(2-phenylethyl)imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione has a molecular weight of 472.55 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(2-phenylethyl)imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione is sourced from PubChem (CID 86763274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).