2,4-diphenyl-4,5-dihydro-1H-1,3-benzodiazepine;hydrochloride

C21H19ClN2 — CID 12920353

IUPAC2,4-diphenyl-4,5-dihydro-1H-1,3-benzodiazepine;hydrochloride
SMILESCl.c1ccc(C2=NC(c3ccccc3)Cc3ccccc3N2)cc1
InChIInChI=1S/C21H18N2.ClH/c1-3-9-16(10-4-1)20-15-18-13-7-8-14-19(18)22-21(23-20)17-11-5-2-6-12-17;/h1-14,20H,15H2,(H,22,23);1H
InChIKeyCIGWDIBYPQSIOS-UHFFFAOYSA-N
MW334.85 g/mol
LogP5.26
Rot. Bonds2

About 2,4-diphenyl-4,5-dihydro-1H-1,3-benzodiazepine;hydrochloride

2,4-diphenyl-4,5-dihydro-1H-1,3-benzodiazepine;hydrochloride (PubChem CID 12920353) has the molecular formula C21H19ClN2 and a molecular weight of 334.85 g/mol. Its IUPAC name is 2,4-diphenyl-4,5-dihydro-1H-1,3-benzodiazepine;hydrochloride.

Molecular Properties

Compound Name2,4-diphenyl-4,5-dihydro-1H-1,3-benzodiazepine;hydrochloride
PubChem CID12920353
Molecular FormulaC21H19ClN2
Molecular Weight334.85 g/mol
Exact Mass334.12
IUPAC Name2,4-diphenyl-4,5-dihydro-1H-1,3-benzodiazepine;hydrochloride
SMILESCl.c1ccc(C2=NC(c3ccccc3)Cc3ccccc3N2)cc1
InChIInChI=1S/C21H18N2.ClH/c1-3-9-16(10-4-1)20-15-18-13-7-8-14-19(18)22-21(23-20)17-11-5-2-6-12-17;/h1-14,20H,15H2,(H,22,23);1H
InChIKeyCIGWDIBYPQSIOS-UHFFFAOYSA-N
XLogP5.26
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.85
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-4,5-dihydro-1H-1,3-benzodiazepine;hydrochloride?
The IUPAC name of 2,4-diphenyl-4,5-dihydro-1H-1,3-benzodiazepine;hydrochloride (CID 12920353) is 2,4-diphenyl-4,5-dihydro-1H-1,3-benzodiazepine;hydrochloride.
What is the SMILES notation for 2,4-diphenyl-4,5-dihydro-1H-1,3-benzodiazepine;hydrochloride?
The canonical SMILES for 2,4-diphenyl-4,5-dihydro-1H-1,3-benzodiazepine;hydrochloride is Cl.c1ccc(C2=NC(c3ccccc3)Cc3ccccc3N2)cc1.
What is the InChIKey of 2,4-diphenyl-4,5-dihydro-1H-1,3-benzodiazepine;hydrochloride?
The InChIKey is CIGWDIBYPQSIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2.ClH/c1-3-9-16(10-4-1)20-15-18-13-7-8-14-19(18)22-21(23-20)17-11-5-2-6-12-17;/h1-14,20H,15H2,(H,22,23);1H.
What are the key properties of 2,4-diphenyl-4,5-dihydro-1H-1,3-benzodiazepine;hydrochloride?
2,4-diphenyl-4,5-dihydro-1H-1,3-benzodiazepine;hydrochloride has a molecular weight of 334.85 g/mol, XLogP of 5.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-4,5-dihydro-1H-1,3-benzodiazepine;hydrochloride is sourced from PubChem (CID 12920353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).