1'-benzylspiro[3a,5,10,10a-tetrahydro-1H-furo[3,4-c][1,5]benzodiazepine-4,3'-indole]-2',3-dione

C25H21N3O3 — CID 171350620

IUPAC1'-benzylspiro[3a,5,10,10a-tetrahydro-1H-furo[3,4-c][1,5]benzodiazepine-4,3'-indole]-2',3-dione
SMILESO=C1OCC2Nc3ccccc3NC3(C(=O)N(Cc4ccccc4)c4ccccc43)C12
InChIInChI=1S/C25H21N3O3/c29-23-22-20(15-31-23)26-18-11-5-6-12-19(18)27-25(22)17-10-4-7-13-21(17)28(24(25)30)14-16-8-2-1-3-9-16/h1-13,20,22,26-27H,14-15H2
InChIKeyOPCNHFPTDWMDGP-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.51
Rot. Bonds2

About 1'-benzylspiro[3a,5,10,10a-tetrahydro-1H-furo[3,4-c][1,5]benzodiazepine-4,3'-indole]-2',3-dione

1'-benzylspiro[3a,5,10,10a-tetrahydro-1H-furo[3,4-c][1,5]benzodiazepine-4,3'-indole]-2',3-dione (PubChem CID 171350620) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is 1'-benzylspiro[3a,5,10,10a-tetrahydro-1H-furo[3,4-c][1,5]benzodiazepine-4,3'-indole]-2',3-dione.

Molecular Properties

Compound Name1'-benzylspiro[3a,5,10,10a-tetrahydro-1H-furo[3,4-c][1,5]benzodiazepine-4,3'-indole]-2',3-dione
PubChem CID171350620
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC Name1'-benzylspiro[3a,5,10,10a-tetrahydro-1H-furo[3,4-c][1,5]benzodiazepine-4,3'-indole]-2',3-dione
SMILESO=C1OCC2Nc3ccccc3NC3(C(=O)N(Cc4ccccc4)c4ccccc43)C12
InChIInChI=1S/C25H21N3O3/c29-23-22-20(15-31-23)26-18-11-5-6-12-19(18)27-25(22)17-10-4-7-13-21(17)28(24(25)30)14-16-8-2-1-3-9-16/h1-13,20,22,26-27H,14-15H2
InChIKeyOPCNHFPTDWMDGP-UHFFFAOYSA-N
XLogP3.51
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1'-benzylspiro[3a,5,10,10a-tetrahydro-1H-furo[3,4-c][1,5]benzodiazepine-4,3'-indole]-2',3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1'-benzylspiro[3a,5,10,10a-tetrahydro-1H-furo[3,4-c][1,5]benzodiazepine-4,3'-indole]-2',3-dione?
The IUPAC name of 1'-benzylspiro[3a,5,10,10a-tetrahydro-1H-furo[3,4-c][1,5]benzodiazepine-4,3'-indole]-2',3-dione (CID 171350620) is 1'-benzylspiro[3a,5,10,10a-tetrahydro-1H-furo[3,4-c][1,5]benzodiazepine-4,3'-indole]-2',3-dione.
What is the SMILES notation for 1'-benzylspiro[3a,5,10,10a-tetrahydro-1H-furo[3,4-c][1,5]benzodiazepine-4,3'-indole]-2',3-dione?
The canonical SMILES for 1'-benzylspiro[3a,5,10,10a-tetrahydro-1H-furo[3,4-c][1,5]benzodiazepine-4,3'-indole]-2',3-dione is O=C1OCC2Nc3ccccc3NC3(C(=O)N(Cc4ccccc4)c4ccccc43)C12.
What is the InChIKey of 1'-benzylspiro[3a,5,10,10a-tetrahydro-1H-furo[3,4-c][1,5]benzodiazepine-4,3'-indole]-2',3-dione?
The InChIKey is OPCNHFPTDWMDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3/c29-23-22-20(15-31-23)26-18-11-5-6-12-19(18)27-25(22)17-10-4-7-13-21(17)28(24(25)30)14-16-8-2-1-3-9-16/h1-13,20,22,26-27H,14-15H2.
What are the key properties of 1'-benzylspiro[3a,5,10,10a-tetrahydro-1H-furo[3,4-c][1,5]benzodiazepine-4,3'-indole]-2',3-dione?
1'-benzylspiro[3a,5,10,10a-tetrahydro-1H-furo[3,4-c][1,5]benzodiazepine-4,3'-indole]-2',3-dione has a molecular weight of 411.46 g/mol, XLogP of 3.51, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzylspiro[3a,5,10,10a-tetrahydro-1H-furo[3,4-c][1,5]benzodiazepine-4,3'-indole]-2',3-dione is sourced from PubChem (CID 171350620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).