7-chloro-3-[(2,3-diethylphenyl)methyl]-5-(4-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine

C26H26ClFN2 — CID 68558990

IUPAC7-chloro-3-[(2,3-diethylphenyl)methyl]-5-(4-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine
SMILESCCc1cccc(CC2CNc3ccc(Cl)cc3C(c3ccc(F)cc3)=N2)c1CC
InChIInChI=1S/C26H26ClFN2/c1-3-17-6-5-7-19(23(17)4-2)14-22-16-29-25-13-10-20(27)15-24(25)26(30-22)18-8-11-21(28)12-9-18/h5-13,15,22,29H,3-4,14,16H2,1-2H3
InChIKeyFCDAJZQCWMDHEO-UHFFFAOYSA-N
MW420.96 g/mol
LogP6.48
Rot. Bonds5

About 7-chloro-3-[(2,3-diethylphenyl)methyl]-5-(4-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine

7-chloro-3-[(2,3-diethylphenyl)methyl]-5-(4-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine (PubChem CID 68558990) has the molecular formula C26H26ClFN2 and a molecular weight of 420.96 g/mol. Its IUPAC name is 7-chloro-3-[(2,3-diethylphenyl)methyl]-5-(4-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine.

Molecular Properties

Compound Name7-chloro-3-[(2,3-diethylphenyl)methyl]-5-(4-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine
PubChem CID68558990
Molecular FormulaC26H26ClFN2
Molecular Weight420.96 g/mol
Exact Mass420.18
IUPAC Name7-chloro-3-[(2,3-diethylphenyl)methyl]-5-(4-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine
SMILESCCc1cccc(CC2CNc3ccc(Cl)cc3C(c3ccc(F)cc3)=N2)c1CC
InChIInChI=1S/C26H26ClFN2/c1-3-17-6-5-7-19(23(17)4-2)14-22-16-29-25-13-10-20(27)15-24(25)26(30-22)18-8-11-21(28)12-9-18/h5-13,15,22,29H,3-4,14,16H2,1-2H3
InChIKeyFCDAJZQCWMDHEO-UHFFFAOYSA-N
XLogP6.48
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.96
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[(2,3-diethylphenyl)methyl]-5-(4-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine?
The IUPAC name of 7-chloro-3-[(2,3-diethylphenyl)methyl]-5-(4-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine (CID 68558990) is 7-chloro-3-[(2,3-diethylphenyl)methyl]-5-(4-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine.
What is the SMILES notation for 7-chloro-3-[(2,3-diethylphenyl)methyl]-5-(4-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine?
The canonical SMILES for 7-chloro-3-[(2,3-diethylphenyl)methyl]-5-(4-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine is CCc1cccc(CC2CNc3ccc(Cl)cc3C(c3ccc(F)cc3)=N2)c1CC.
What is the InChIKey of 7-chloro-3-[(2,3-diethylphenyl)methyl]-5-(4-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine?
The InChIKey is FCDAJZQCWMDHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN2/c1-3-17-6-5-7-19(23(17)4-2)14-22-16-29-25-13-10-20(27)15-24(25)26(30-22)18-8-11-21(28)12-9-18/h5-13,15,22,29H,3-4,14,16H2,1-2H3.
What are the key properties of 7-chloro-3-[(2,3-diethylphenyl)methyl]-5-(4-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine?
7-chloro-3-[(2,3-diethylphenyl)methyl]-5-(4-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine has a molecular weight of 420.96 g/mol, XLogP of 6.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[(2,3-diethylphenyl)methyl]-5-(4-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine is sourced from PubChem (CID 68558990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).