(3Z)-2-(4-chlorophenyl)-3-[(4-fluorophenyl)methylidene]-1,4-benzodiazepine

C22H14ClFN2 — CID 56926755

IUPAC(3Z)-2-(4-chlorophenyl)-3-[(4-fluorophenyl)methylidene]-1,4-benzodiazepine
SMILESFc1ccc(/C=C2\N=Cc3ccccc3N=C2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H14ClFN2/c23-18-9-7-16(8-10-18)22-21(13-15-5-11-19(24)12-6-15)25-14-17-3-1-2-4-20(17)26-22/h1-14H/b21-13-
InChIKeyIOBJZQQDAAAWLX-BKUYFWCQSA-N
MW360.82 g/mol
LogP6.07
Rot. Bonds2

About (3Z)-2-(4-chlorophenyl)-3-[(4-fluorophenyl)methylidene]-1,4-benzodiazepine

(3Z)-2-(4-chlorophenyl)-3-[(4-fluorophenyl)methylidene]-1,4-benzodiazepine (PubChem CID 56926755) has the molecular formula C22H14ClFN2 and a molecular weight of 360.82 g/mol. Its IUPAC name is (3Z)-2-(4-chlorophenyl)-3-[(4-fluorophenyl)methylidene]-1,4-benzodiazepine.

Molecular Properties

Compound Name(3Z)-2-(4-chlorophenyl)-3-[(4-fluorophenyl)methylidene]-1,4-benzodiazepine
PubChem CID56926755
Molecular FormulaC22H14ClFN2
Molecular Weight360.82 g/mol
Exact Mass360.08
IUPAC Name(3Z)-2-(4-chlorophenyl)-3-[(4-fluorophenyl)methylidene]-1,4-benzodiazepine
SMILESFc1ccc(/C=C2\N=Cc3ccccc3N=C2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H14ClFN2/c23-18-9-7-16(8-10-18)22-21(13-15-5-11-19(24)12-6-15)25-14-17-3-1-2-4-20(17)26-22/h1-14H/b21-13-
InChIKeyIOBJZQQDAAAWLX-BKUYFWCQSA-N
XLogP6.07
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.82
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3Z)-2-(4-chlorophenyl)-3-[(4-fluorophenyl)methylidene]-1,4-benzodiazepine?
The IUPAC name of (3Z)-2-(4-chlorophenyl)-3-[(4-fluorophenyl)methylidene]-1,4-benzodiazepine (CID 56926755) is (3Z)-2-(4-chlorophenyl)-3-[(4-fluorophenyl)methylidene]-1,4-benzodiazepine.
What is the SMILES notation for (3Z)-2-(4-chlorophenyl)-3-[(4-fluorophenyl)methylidene]-1,4-benzodiazepine?
The canonical SMILES for (3Z)-2-(4-chlorophenyl)-3-[(4-fluorophenyl)methylidene]-1,4-benzodiazepine is Fc1ccc(/C=C2\N=Cc3ccccc3N=C2c2ccc(Cl)cc2)cc1.
What is the InChIKey of (3Z)-2-(4-chlorophenyl)-3-[(4-fluorophenyl)methylidene]-1,4-benzodiazepine?
The InChIKey is IOBJZQQDAAAWLX-BKUYFWCQSA-N. The full InChI is InChI=1S/C22H14ClFN2/c23-18-9-7-16(8-10-18)22-21(13-15-5-11-19(24)12-6-15)25-14-17-3-1-2-4-20(17)26-22/h1-14H/b21-13-.
What are the key properties of (3Z)-2-(4-chlorophenyl)-3-[(4-fluorophenyl)methylidene]-1,4-benzodiazepine?
(3Z)-2-(4-chlorophenyl)-3-[(4-fluorophenyl)methylidene]-1,4-benzodiazepine has a molecular weight of 360.82 g/mol, XLogP of 6.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2-(4-chlorophenyl)-3-[(4-fluorophenyl)methylidene]-1,4-benzodiazepine is sourced from PubChem (CID 56926755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).