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

C21H18ClN3O2 — CID 135461531

IUPAC7-chloro-2-(4-ethoxyphenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine
SMILESCCOc1ccc(C2=Nc3ccc(Cl)cc3C(c3ccc(C)o3)=NN2)cc1
InChIInChI=1S/C21H18ClN3O2/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)
InChIKeyOWMBPQZZOYKMRW-UHFFFAOYSA-N
MW379.85 g/mol
LogP5.07
Rot. Bonds4

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

7-chloro-2-(4-ethoxyphenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine (PubChem CID 135461531) has the molecular formula C21H18ClN3O2 and a molecular weight of 379.85 g/mol. Its IUPAC name is 7-chloro-2-(4-ethoxyphenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name7-chloro-2-(4-ethoxyphenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine
PubChem CID135461531
Molecular FormulaC21H18ClN3O2
Molecular Weight379.85 g/mol
Exact Mass379.11
IUPAC Name7-chloro-2-(4-ethoxyphenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine
SMILESCCOc1ccc(C2=Nc3ccc(Cl)cc3C(c3ccc(C)o3)=NN2)cc1
InChIInChI=1S/C21H18ClN3O2/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)
InChIKeyOWMBPQZZOYKMRW-UHFFFAOYSA-N
XLogP5.07
TPSA59.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.85
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(4-ethoxyphenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine?
The IUPAC name of 7-chloro-2-(4-ethoxyphenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine (CID 135461531) is 7-chloro-2-(4-ethoxyphenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 7-chloro-2-(4-ethoxyphenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine?
The canonical SMILES for 7-chloro-2-(4-ethoxyphenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine is CCOc1ccc(C2=Nc3ccc(Cl)cc3C(c3ccc(C)o3)=NN2)cc1.
What is the InChIKey of 7-chloro-2-(4-ethoxyphenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine?
The InChIKey is OWMBPQZZOYKMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O2/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 7-chloro-2-(4-ethoxyphenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine?
7-chloro-2-(4-ethoxyphenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine has a molecular weight of 379.85 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-(4-ethoxyphenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135461531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).