2-(4-ethoxyphenyl)-7-fluoro-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine

C21H18FN3O2 — CID 135461532

IUPAC2-(4-ethoxyphenyl)-7-fluoro-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine
SMILESCCOc1ccc(C2=Nc3ccc(F)cc3C(c3ccc(C)o3)=NN2)cc1
InChIInChI=1S/C21H18FN3O2/c1-3-26-16-8-5-14(6-9-16)21-23-18-10-7-15(22)12-17(18)20(24-25-21)19-11-4-13(2)27-19/h4-12H,3H2,1-2H3,(H,23,25)
InChIKeyDNYRCUCOQZICFX-UHFFFAOYSA-N
MW363.39 g/mol
LogP4.56
Rot. Bonds4

About 2-(4-ethoxyphenyl)-7-fluoro-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine

2-(4-ethoxyphenyl)-7-fluoro-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine (PubChem CID 135461532) has the molecular formula C21H18FN3O2 and a molecular weight of 363.39 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-7-fluoro-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-7-fluoro-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine
PubChem CID135461532
Molecular FormulaC21H18FN3O2
Molecular Weight363.39 g/mol
Exact Mass363.14
IUPAC Name2-(4-ethoxyphenyl)-7-fluoro-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine
SMILESCCOc1ccc(C2=Nc3ccc(F)cc3C(c3ccc(C)o3)=NN2)cc1
InChIInChI=1S/C21H18FN3O2/c1-3-26-16-8-5-14(6-9-16)21-23-18-10-7-15(22)12-17(18)20(24-25-21)19-11-4-13(2)27-19/h4-12H,3H2,1-2H3,(H,23,25)
InChIKeyDNYRCUCOQZICFX-UHFFFAOYSA-N
XLogP4.56
TPSA59.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-7-fluoro-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine?
The IUPAC name of 2-(4-ethoxyphenyl)-7-fluoro-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine (CID 135461532) is 2-(4-ethoxyphenyl)-7-fluoro-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 2-(4-ethoxyphenyl)-7-fluoro-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine?
The canonical SMILES for 2-(4-ethoxyphenyl)-7-fluoro-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine is CCOc1ccc(C2=Nc3ccc(F)cc3C(c3ccc(C)o3)=NN2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-7-fluoro-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine?
The InChIKey is DNYRCUCOQZICFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O2/c1-3-26-16-8-5-14(6-9-16)21-23-18-10-7-15(22)12-17(18)20(24-25-21)19-11-4-13(2)27-19/h4-12H,3H2,1-2H3,(H,23,25).
What are the key properties of 2-(4-ethoxyphenyl)-7-fluoro-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine?
2-(4-ethoxyphenyl)-7-fluoro-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine has a molecular weight of 363.39 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-7-fluoro-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135461532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).