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

C22H17FN2O — CID 135419123

IUPAC2-[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]-5-methylphenol
SMILESCc1ccc(C2=Nc3ccccc3N=C(c3ccc(F)cc3)C2)c(O)c1
InChIInChI=1S/C22H17FN2O/c1-14-6-11-17(22(26)12-14)21-13-20(15-7-9-16(23)10-8-15)24-18-4-2-3-5-19(18)25-21/h2-12,26H,13H2,1H3
InChIKeyVVTKYALFFMBBNO-UHFFFAOYSA-N
MW344.39 g/mol
LogP5.49
Rot. Bonds2

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

2-[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]-5-methylphenol (PubChem CID 135419123) has the molecular formula C22H17FN2O and a molecular weight of 344.39 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]-5-methylphenol.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]-5-methylphenol
PubChem CID135419123
Molecular FormulaC22H17FN2O
Molecular Weight344.39 g/mol
Exact Mass344.13
IUPAC Name2-[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]-5-methylphenol
SMILESCc1ccc(C2=Nc3ccccc3N=C(c3ccc(F)cc3)C2)c(O)c1
InChIInChI=1S/C22H17FN2O/c1-14-6-11-17(22(26)12-14)21-13-20(15-7-9-16(23)10-8-15)24-18-4-2-3-5-19(18)25-21/h2-12,26H,13H2,1H3
InChIKeyVVTKYALFFMBBNO-UHFFFAOYSA-N
XLogP5.49
TPSA44.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.39
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]-5-methylphenol?
The IUPAC name of 2-[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]-5-methylphenol (CID 135419123) is 2-[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]-5-methylphenol.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]-5-methylphenol?
The canonical SMILES for 2-[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]-5-methylphenol is Cc1ccc(C2=Nc3ccccc3N=C(c3ccc(F)cc3)C2)c(O)c1.
What is the InChIKey of 2-[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]-5-methylphenol?
The InChIKey is VVTKYALFFMBBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O/c1-14-6-11-17(22(26)12-14)21-13-20(15-7-9-16(23)10-8-15)24-18-4-2-3-5-19(18)25-21/h2-12,26H,13H2,1H3.
What are the key properties of 2-[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]-5-methylphenol?
2-[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]-5-methylphenol has a molecular weight of 344.39 g/mol, XLogP of 5.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]-5-methylphenol is sourced from PubChem (CID 135419123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).