2-(4-iodophenyl)-4-phenyl-2,3-dihydro-1H-1,5-benzodiazepine

C21H17IN2 — CID 71428341

IUPAC2-(4-iodophenyl)-4-phenyl-2,3-dihydro-1H-1,5-benzodiazepine
SMILESIc1ccc(C2CC(c3ccccc3)=Nc3ccccc3N2)cc1
InChIInChI=1S/C21H17IN2/c22-17-12-10-16(11-13-17)21-14-20(15-6-2-1-3-7-15)23-18-8-4-5-9-19(18)24-21/h1-13,21,24H,14H2
InChIKeyYOSPKSZZCXMWKY-UHFFFAOYSA-N
MW424.29 g/mol
LogP5.97
Rot. Bonds2

About 2-(4-iodophenyl)-4-phenyl-2,3-dihydro-1H-1,5-benzodiazepine

2-(4-iodophenyl)-4-phenyl-2,3-dihydro-1H-1,5-benzodiazepine (PubChem CID 71428341) has the molecular formula C21H17IN2 and a molecular weight of 424.29 g/mol. Its IUPAC name is 2-(4-iodophenyl)-4-phenyl-2,3-dihydro-1H-1,5-benzodiazepine.

Molecular Properties

Compound Name2-(4-iodophenyl)-4-phenyl-2,3-dihydro-1H-1,5-benzodiazepine
PubChem CID71428341
Molecular FormulaC21H17IN2
Molecular Weight424.29 g/mol
Exact Mass424.04
IUPAC Name2-(4-iodophenyl)-4-phenyl-2,3-dihydro-1H-1,5-benzodiazepine
SMILESIc1ccc(C2CC(c3ccccc3)=Nc3ccccc3N2)cc1
InChIInChI=1S/C21H17IN2/c22-17-12-10-16(11-13-17)21-14-20(15-6-2-1-3-7-15)23-18-8-4-5-9-19(18)24-21/h1-13,21,24H,14H2
InChIKeyYOSPKSZZCXMWKY-UHFFFAOYSA-N
XLogP5.97
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.29
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-iodophenyl)-4-phenyl-2,3-dihydro-1H-1,5-benzodiazepine?
The IUPAC name of 2-(4-iodophenyl)-4-phenyl-2,3-dihydro-1H-1,5-benzodiazepine (CID 71428341) is 2-(4-iodophenyl)-4-phenyl-2,3-dihydro-1H-1,5-benzodiazepine.
What is the SMILES notation for 2-(4-iodophenyl)-4-phenyl-2,3-dihydro-1H-1,5-benzodiazepine?
The canonical SMILES for 2-(4-iodophenyl)-4-phenyl-2,3-dihydro-1H-1,5-benzodiazepine is Ic1ccc(C2CC(c3ccccc3)=Nc3ccccc3N2)cc1.
What is the InChIKey of 2-(4-iodophenyl)-4-phenyl-2,3-dihydro-1H-1,5-benzodiazepine?
The InChIKey is YOSPKSZZCXMWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17IN2/c22-17-12-10-16(11-13-17)21-14-20(15-6-2-1-3-7-15)23-18-8-4-5-9-19(18)24-21/h1-13,21,24H,14H2.
What are the key properties of 2-(4-iodophenyl)-4-phenyl-2,3-dihydro-1H-1,5-benzodiazepine?
2-(4-iodophenyl)-4-phenyl-2,3-dihydro-1H-1,5-benzodiazepine has a molecular weight of 424.29 g/mol, XLogP of 5.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodophenyl)-4-phenyl-2,3-dihydro-1H-1,5-benzodiazepine is sourced from PubChem (CID 71428341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).