(2S)-2,4-bis(4-fluorophenyl)-2,3-dihydro-1H-1,5-benzodiazepine

C21H16F2N2 — CID 139081023

IUPAC(2S)-2,4-bis(4-fluorophenyl)-2,3-dihydro-1H-1,5-benzodiazepine
SMILESFc1ccc(C2=Nc3ccccc3N[C@H](c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C21H16F2N2/c22-16-9-5-14(6-10-16)20-13-21(15-7-11-17(23)12-8-15)25-19-4-2-1-3-18(19)24-20/h1-12,20,24H,13H2/t20-/m0/s1
InChIKeyQTNIGNKFWXLLFV-FQEVSTJZSA-N
MW334.37 g/mol
LogP5.64
Rot. Bonds2

About (2S)-2,4-bis(4-fluorophenyl)-2,3-dihydro-1H-1,5-benzodiazepine

(2S)-2,4-bis(4-fluorophenyl)-2,3-dihydro-1H-1,5-benzodiazepine (PubChem CID 139081023) has the molecular formula C21H16F2N2 and a molecular weight of 334.37 g/mol. Its IUPAC name is (2S)-2,4-bis(4-fluorophenyl)-2,3-dihydro-1H-1,5-benzodiazepine.

Molecular Properties

Compound Name(2S)-2,4-bis(4-fluorophenyl)-2,3-dihydro-1H-1,5-benzodiazepine
PubChem CID139081023
Molecular FormulaC21H16F2N2
Molecular Weight334.37 g/mol
Exact Mass334.13
IUPAC Name(2S)-2,4-bis(4-fluorophenyl)-2,3-dihydro-1H-1,5-benzodiazepine
SMILESFc1ccc(C2=Nc3ccccc3N[C@H](c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C21H16F2N2/c22-16-9-5-14(6-10-16)20-13-21(15-7-11-17(23)12-8-15)25-19-4-2-1-3-18(19)24-20/h1-12,20,24H,13H2/t20-/m0/s1
InChIKeyQTNIGNKFWXLLFV-FQEVSTJZSA-N
XLogP5.64
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.37
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,4-bis(4-fluorophenyl)-2,3-dihydro-1H-1,5-benzodiazepine?
The IUPAC name of (2S)-2,4-bis(4-fluorophenyl)-2,3-dihydro-1H-1,5-benzodiazepine (CID 139081023) is (2S)-2,4-bis(4-fluorophenyl)-2,3-dihydro-1H-1,5-benzodiazepine.
What is the SMILES notation for (2S)-2,4-bis(4-fluorophenyl)-2,3-dihydro-1H-1,5-benzodiazepine?
The canonical SMILES for (2S)-2,4-bis(4-fluorophenyl)-2,3-dihydro-1H-1,5-benzodiazepine is Fc1ccc(C2=Nc3ccccc3N[C@H](c3ccc(F)cc3)C2)cc1.
What is the InChIKey of (2S)-2,4-bis(4-fluorophenyl)-2,3-dihydro-1H-1,5-benzodiazepine?
The InChIKey is QTNIGNKFWXLLFV-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H16F2N2/c22-16-9-5-14(6-10-16)20-13-21(15-7-11-17(23)12-8-15)25-19-4-2-1-3-18(19)24-20/h1-12,20,24H,13H2/t20-/m0/s1.
What are the key properties of (2S)-2,4-bis(4-fluorophenyl)-2,3-dihydro-1H-1,5-benzodiazepine?
(2S)-2,4-bis(4-fluorophenyl)-2,3-dihydro-1H-1,5-benzodiazepine has a molecular weight of 334.37 g/mol, XLogP of 5.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,4-bis(4-fluorophenyl)-2,3-dihydro-1H-1,5-benzodiazepine is sourced from PubChem (CID 139081023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).