7-ethoxy-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine

C23H20FN3O2 — CID 135425587

IUPAC7-ethoxy-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine
SMILESCCOc1ccc2c(c1)C(c1ccc(OC)cc1)=NNC(c1ccc(F)cc1)=N2
InChIInChI=1S/C23H20FN3O2/c1-3-29-19-12-13-21-20(14-19)22(15-6-10-18(28-2)11-7-15)26-27-23(25-21)16-4-8-17(24)9-5-16/h4-14H,3H2,1-2H3,(H,25,27)
InChIKeyPLXBDBJDGAWEPI-UHFFFAOYSA-N
MW389.43 g/mol
LogP4.67
Rot. Bonds5

About 7-ethoxy-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine

7-ethoxy-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine (PubChem CID 135425587) has the molecular formula C23H20FN3O2 and a molecular weight of 389.43 g/mol. Its IUPAC name is 7-ethoxy-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name7-ethoxy-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine
PubChem CID135425587
Molecular FormulaC23H20FN3O2
Molecular Weight389.43 g/mol
Exact Mass389.15
IUPAC Name7-ethoxy-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine
SMILESCCOc1ccc2c(c1)C(c1ccc(OC)cc1)=NNC(c1ccc(F)cc1)=N2
InChIInChI=1S/C23H20FN3O2/c1-3-29-19-12-13-21-20(14-19)22(15-6-10-18(28-2)11-7-15)26-27-23(25-21)16-4-8-17(24)9-5-16/h4-14H,3H2,1-2H3,(H,25,27)
InChIKeyPLXBDBJDGAWEPI-UHFFFAOYSA-N
XLogP4.67
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine?
The IUPAC name of 7-ethoxy-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine (CID 135425587) is 7-ethoxy-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 7-ethoxy-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine?
The canonical SMILES for 7-ethoxy-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine is CCOc1ccc2c(c1)C(c1ccc(OC)cc1)=NNC(c1ccc(F)cc1)=N2.
What is the InChIKey of 7-ethoxy-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine?
The InChIKey is PLXBDBJDGAWEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O2/c1-3-29-19-12-13-21-20(14-19)22(15-6-10-18(28-2)11-7-15)26-27-23(25-21)16-4-8-17(24)9-5-16/h4-14H,3H2,1-2H3,(H,25,27).
What are the key properties of 7-ethoxy-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine?
7-ethoxy-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine has a molecular weight of 389.43 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135425587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).