1-benzyl-4,10a-diphenyl-5,10-dihydropyrrolo[2,3-b][1,5]benzodiazepine-2,3-dione

C30H23N3O2 — CID 3522437

IUPAC1-benzyl-4,10a-diphenyl-5,10-dihydropyrrolo[2,3-b][1,5]benzodiazepine-2,3-dione
SMILESO=C1C(=O)N(Cc2ccccc2)C2(c3ccccc3)Nc3ccccc3NC(c3ccccc3)=C12
InChIInChI=1S/C30H23N3O2/c34-28-26-27(22-14-6-2-7-15-22)31-24-18-10-11-19-25(24)32-30(26,23-16-8-3-9-17-23)33(29(28)35)20-21-12-4-1-5-13-21/h1-19,31-32H,20H2
InChIKeyPTMWVSDJFFFPIZ-UHFFFAOYSA-N
MW457.53 g/mol
LogP5.40
Rot. Bonds4

About 1-benzyl-4,10a-diphenyl-5,10-dihydropyrrolo[2,3-b][1,5]benzodiazepine-2,3-dione

1-benzyl-4,10a-diphenyl-5,10-dihydropyrrolo[2,3-b][1,5]benzodiazepine-2,3-dione (PubChem CID 3522437) has the molecular formula C30H23N3O2 and a molecular weight of 457.53 g/mol. Its IUPAC name is 1-benzyl-4,10a-diphenyl-5,10-dihydropyrrolo[2,3-b][1,5]benzodiazepine-2,3-dione.

Molecular Properties

Compound Name1-benzyl-4,10a-diphenyl-5,10-dihydropyrrolo[2,3-b][1,5]benzodiazepine-2,3-dione
PubChem CID3522437
Molecular FormulaC30H23N3O2
Molecular Weight457.53 g/mol
Exact Mass457.18
IUPAC Name1-benzyl-4,10a-diphenyl-5,10-dihydropyrrolo[2,3-b][1,5]benzodiazepine-2,3-dione
SMILESO=C1C(=O)N(Cc2ccccc2)C2(c3ccccc3)Nc3ccccc3NC(c3ccccc3)=C12
InChIInChI=1S/C30H23N3O2/c34-28-26-27(22-14-6-2-7-15-22)31-24-18-10-11-19-25(24)32-30(26,23-16-8-3-9-17-23)33(29(28)35)20-21-12-4-1-5-13-21/h1-19,31-32H,20H2
InChIKeyPTMWVSDJFFFPIZ-UHFFFAOYSA-N
XLogP5.40
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4,10a-diphenyl-5,10-dihydropyrrolo[2,3-b][1,5]benzodiazepine-2,3-dione?
The IUPAC name of 1-benzyl-4,10a-diphenyl-5,10-dihydropyrrolo[2,3-b][1,5]benzodiazepine-2,3-dione (CID 3522437) is 1-benzyl-4,10a-diphenyl-5,10-dihydropyrrolo[2,3-b][1,5]benzodiazepine-2,3-dione.
What is the SMILES notation for 1-benzyl-4,10a-diphenyl-5,10-dihydropyrrolo[2,3-b][1,5]benzodiazepine-2,3-dione?
The canonical SMILES for 1-benzyl-4,10a-diphenyl-5,10-dihydropyrrolo[2,3-b][1,5]benzodiazepine-2,3-dione is O=C1C(=O)N(Cc2ccccc2)C2(c3ccccc3)Nc3ccccc3NC(c3ccccc3)=C12.
What is the InChIKey of 1-benzyl-4,10a-diphenyl-5,10-dihydropyrrolo[2,3-b][1,5]benzodiazepine-2,3-dione?
The InChIKey is PTMWVSDJFFFPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N3O2/c34-28-26-27(22-14-6-2-7-15-22)31-24-18-10-11-19-25(24)32-30(26,23-16-8-3-9-17-23)33(29(28)35)20-21-12-4-1-5-13-21/h1-19,31-32H,20H2.
What are the key properties of 1-benzyl-4,10a-diphenyl-5,10-dihydropyrrolo[2,3-b][1,5]benzodiazepine-2,3-dione?
1-benzyl-4,10a-diphenyl-5,10-dihydropyrrolo[2,3-b][1,5]benzodiazepine-2,3-dione has a molecular weight of 457.53 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4,10a-diphenyl-5,10-dihydropyrrolo[2,3-b][1,5]benzodiazepine-2,3-dione is sourced from PubChem (CID 3522437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).