2-(4-chlorophenyl)-3-(4-fluorophenyl)-6,7-dihydro-5H-1,4-diazepine

C17H14ClFN2 — CID 25110810

IUPAC2-(4-chlorophenyl)-3-(4-fluorophenyl)-6,7-dihydro-5H-1,4-diazepine
SMILESFc1ccc(C2=NCCCN=C2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H14ClFN2/c18-14-6-2-12(3-7-14)16-17(21-11-1-10-20-16)13-4-8-15(19)9-5-13/h2-9H,1,10-11H2
InChIKeySNMYZEVHVRISQB-UHFFFAOYSA-N
MW300.76 g/mol
LogP4.16
Rot. Bonds2

About 2-(4-chlorophenyl)-3-(4-fluorophenyl)-6,7-dihydro-5H-1,4-diazepine

2-(4-chlorophenyl)-3-(4-fluorophenyl)-6,7-dihydro-5H-1,4-diazepine (PubChem CID 25110810) has the molecular formula C17H14ClFN2 and a molecular weight of 300.76 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(4-fluorophenyl)-6,7-dihydro-5H-1,4-diazepine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-(4-fluorophenyl)-6,7-dihydro-5H-1,4-diazepine
PubChem CID25110810
Molecular FormulaC17H14ClFN2
Molecular Weight300.76 g/mol
Exact Mass300.08
IUPAC Name2-(4-chlorophenyl)-3-(4-fluorophenyl)-6,7-dihydro-5H-1,4-diazepine
SMILESFc1ccc(C2=NCCCN=C2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H14ClFN2/c18-14-6-2-12(3-7-14)16-17(21-11-1-10-20-16)13-4-8-15(19)9-5-13/h2-9H,1,10-11H2
InChIKeySNMYZEVHVRISQB-UHFFFAOYSA-N
XLogP4.16
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.76
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-(4-fluorophenyl)-6,7-dihydro-5H-1,4-diazepine?
The IUPAC name of 2-(4-chlorophenyl)-3-(4-fluorophenyl)-6,7-dihydro-5H-1,4-diazepine (CID 25110810) is 2-(4-chlorophenyl)-3-(4-fluorophenyl)-6,7-dihydro-5H-1,4-diazepine.
What is the SMILES notation for 2-(4-chlorophenyl)-3-(4-fluorophenyl)-6,7-dihydro-5H-1,4-diazepine?
The canonical SMILES for 2-(4-chlorophenyl)-3-(4-fluorophenyl)-6,7-dihydro-5H-1,4-diazepine is Fc1ccc(C2=NCCCN=C2c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-(4-fluorophenyl)-6,7-dihydro-5H-1,4-diazepine?
The InChIKey is SNMYZEVHVRISQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2/c18-14-6-2-12(3-7-14)16-17(21-11-1-10-20-16)13-4-8-15(19)9-5-13/h2-9H,1,10-11H2.
What are the key properties of 2-(4-chlorophenyl)-3-(4-fluorophenyl)-6,7-dihydro-5H-1,4-diazepine?
2-(4-chlorophenyl)-3-(4-fluorophenyl)-6,7-dihydro-5H-1,4-diazepine has a molecular weight of 300.76 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-(4-fluorophenyl)-6,7-dihydro-5H-1,4-diazepine is sourced from PubChem (CID 25110810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).