2,4-diphenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine

C21H20N2 — CID 607126

IUPAC2,4-diphenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
SMILESc1ccc(C2CC(c3ccccc3)Nc3ccccc3N2)cc1
InChIInChI=1S/C21H20N2/c1-3-9-16(10-4-1)20-15-21(17-11-5-2-6-12-17)23-19-14-8-7-13-18(19)22-20/h1-14,20-23H,15H2
InChIKeyYGAWOVKTHMTFJD-UHFFFAOYSA-N
MW300.41 g/mol
LogP5.40
Rot. Bonds2

About 2,4-diphenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine

2,4-diphenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine (PubChem CID 607126) has the molecular formula C21H20N2 and a molecular weight of 300.41 g/mol. Its IUPAC name is 2,4-diphenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine.

Molecular Properties

Compound Name2,4-diphenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
PubChem CID607126
Molecular FormulaC21H20N2
Molecular Weight300.41 g/mol
Exact Mass300.16
IUPAC Name2,4-diphenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
SMILESc1ccc(C2CC(c3ccccc3)Nc3ccccc3N2)cc1
InChIInChI=1S/C21H20N2/c1-3-9-16(10-4-1)20-15-21(17-11-5-2-6-12-17)23-19-14-8-7-13-18(19)22-20/h1-14,20-23H,15H2
InChIKeyYGAWOVKTHMTFJD-UHFFFAOYSA-N
XLogP5.40
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.41
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_C(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine?
The IUPAC name of 2,4-diphenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine (CID 607126) is 2,4-diphenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine.
What is the SMILES notation for 2,4-diphenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine?
The canonical SMILES for 2,4-diphenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine is c1ccc(C2CC(c3ccccc3)Nc3ccccc3N2)cc1.
What is the InChIKey of 2,4-diphenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine?
The InChIKey is YGAWOVKTHMTFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2/c1-3-9-16(10-4-1)20-15-21(17-11-5-2-6-12-17)23-19-14-8-7-13-18(19)22-20/h1-14,20-23H,15H2.
What are the key properties of 2,4-diphenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine?
2,4-diphenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine has a molecular weight of 300.41 g/mol, XLogP of 5.40, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine is sourced from PubChem (CID 607126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).