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

C22H17FN2O2 — CID 1391312

IUPAC2-[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]-4-methoxyphenol
SMILESCOc1ccc(O)c(C2=Nc3ccccc3N=C(c3ccc(F)cc3)C2)c1
InChIInChI=1S/C22H17FN2O2/c1-27-16-10-11-22(26)17(12-16)21-13-20(14-6-8-15(23)9-7-14)24-18-4-2-3-5-19(18)25-21/h2-12,26H,13H2,1H3
InChIKeyPYAHGPXGWIGTCD-UHFFFAOYSA-N
MW360.39 g/mol
LogP5.19
Rot. Bonds3

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

2-[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]-4-methoxyphenol (PubChem CID 1391312) has the molecular formula C22H17FN2O2 and a molecular weight of 360.39 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]-4-methoxyphenol.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]-4-methoxyphenol
PubChem CID1391312
Molecular FormulaC22H17FN2O2
Molecular Weight360.39 g/mol
Exact Mass360.13
IUPAC Name2-[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]-4-methoxyphenol
SMILESCOc1ccc(O)c(C2=Nc3ccccc3N=C(c3ccc(F)cc3)C2)c1
InChIInChI=1S/C22H17FN2O2/c1-27-16-10-11-22(26)17(12-16)21-13-20(14-6-8-15(23)9-7-14)24-18-4-2-3-5-19(18)25-21/h2-12,26H,13H2,1H3
InChIKeyPYAHGPXGWIGTCD-UHFFFAOYSA-N
XLogP5.19
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.39
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]-4-methoxyphenol?
The IUPAC name of 2-[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]-4-methoxyphenol (CID 1391312) is 2-[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]-4-methoxyphenol.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]-4-methoxyphenol?
The canonical SMILES for 2-[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]-4-methoxyphenol is COc1ccc(O)c(C2=Nc3ccccc3N=C(c3ccc(F)cc3)C2)c1.
What is the InChIKey of 2-[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]-4-methoxyphenol?
The InChIKey is PYAHGPXGWIGTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O2/c1-27-16-10-11-22(26)17(12-16)21-13-20(14-6-8-15(23)9-7-14)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]-4-methoxyphenol?
2-[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]-4-methoxyphenol has a molecular weight of 360.39 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]-4-methoxyphenol is sourced from PubChem (CID 1391312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).