4-chloro-2-[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]phenol

C21H14ClFN2O — CID 135420325

IUPAC4-chloro-2-[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]phenol
SMILESOc1ccc(Cl)cc1C1=Nc2ccccc2N=C(c2ccc(F)cc2)C1
InChIInChI=1S/C21H14ClFN2O/c22-14-7-10-21(26)16(11-14)20-12-19(13-5-8-15(23)9-6-13)24-17-3-1-2-4-18(17)25-20/h1-11,26H,12H2
InChIKeyQRGSVUQCMHTOCE-UHFFFAOYSA-N
MW364.81 g/mol
LogP5.83
Rot. Bonds2

About 4-chloro-2-[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]phenol

4-chloro-2-[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]phenol (PubChem CID 135420325) has the molecular formula C21H14ClFN2O and a molecular weight of 364.81 g/mol. Its IUPAC name is 4-chloro-2-[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]phenol.

Molecular Properties

Compound Name4-chloro-2-[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]phenol
PubChem CID135420325
Molecular FormulaC21H14ClFN2O
Molecular Weight364.81 g/mol
Exact Mass364.08
IUPAC Name4-chloro-2-[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]phenol
SMILESOc1ccc(Cl)cc1C1=Nc2ccccc2N=C(c2ccc(F)cc2)C1
InChIInChI=1S/C21H14ClFN2O/c22-14-7-10-21(26)16(11-14)20-12-19(13-5-8-15(23)9-6-13)24-17-3-1-2-4-18(17)25-20/h1-11,26H,12H2
InChIKeyQRGSVUQCMHTOCE-UHFFFAOYSA-N
XLogP5.83
TPSA44.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.81
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]phenol?
The IUPAC name of 4-chloro-2-[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]phenol (CID 135420325) is 4-chloro-2-[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]phenol.
What is the SMILES notation for 4-chloro-2-[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]phenol?
The canonical SMILES for 4-chloro-2-[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]phenol is Oc1ccc(Cl)cc1C1=Nc2ccccc2N=C(c2ccc(F)cc2)C1.
What is the InChIKey of 4-chloro-2-[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]phenol?
The InChIKey is QRGSVUQCMHTOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClFN2O/c22-14-7-10-21(26)16(11-14)20-12-19(13-5-8-15(23)9-6-13)24-17-3-1-2-4-18(17)25-20/h1-11,26H,12H2.
What are the key properties of 4-chloro-2-[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]phenol?
4-chloro-2-[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]phenol has a molecular weight of 364.81 g/mol, XLogP of 5.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]phenol is sourced from PubChem (CID 135420325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).