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

C24H22FN3O2 — CID 135425886

IUPAC7-ethoxy-5-(4-ethoxyphenyl)-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine
SMILESCCOc1ccc(C2=NNC(c3ccc(F)cc3)=Nc3ccc(OCC)cc32)cc1
InChIInChI=1S/C24H22FN3O2/c1-3-29-19-11-7-16(8-12-19)23-21-15-20(30-4-2)13-14-22(21)26-24(28-27-23)17-5-9-18(25)10-6-17/h5-15H,3-4H2,1-2H3,(H,26,28)
InChIKeyPKJYUZZJBFTTHE-UHFFFAOYSA-N
MW403.46 g/mol
LogP5.06
Rot. Bonds6

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

7-ethoxy-5-(4-ethoxyphenyl)-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine (PubChem CID 135425886) has the molecular formula C24H22FN3O2 and a molecular weight of 403.46 g/mol. Its IUPAC name is 7-ethoxy-5-(4-ethoxyphenyl)-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name7-ethoxy-5-(4-ethoxyphenyl)-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine
PubChem CID135425886
Molecular FormulaC24H22FN3O2
Molecular Weight403.46 g/mol
Exact Mass403.17
IUPAC Name7-ethoxy-5-(4-ethoxyphenyl)-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine
SMILESCCOc1ccc(C2=NNC(c3ccc(F)cc3)=Nc3ccc(OCC)cc32)cc1
InChIInChI=1S/C24H22FN3O2/c1-3-29-19-11-7-16(8-12-19)23-21-15-20(30-4-2)13-14-22(21)26-24(28-27-23)17-5-9-18(25)10-6-17/h5-15H,3-4H2,1-2H3,(H,26,28)
InChIKeyPKJYUZZJBFTTHE-UHFFFAOYSA-N
XLogP5.06
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.46
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-5-(4-ethoxyphenyl)-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine?
The IUPAC name of 7-ethoxy-5-(4-ethoxyphenyl)-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine (CID 135425886) is 7-ethoxy-5-(4-ethoxyphenyl)-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 7-ethoxy-5-(4-ethoxyphenyl)-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine?
The canonical SMILES for 7-ethoxy-5-(4-ethoxyphenyl)-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine is CCOc1ccc(C2=NNC(c3ccc(F)cc3)=Nc3ccc(OCC)cc32)cc1.
What is the InChIKey of 7-ethoxy-5-(4-ethoxyphenyl)-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine?
The InChIKey is PKJYUZZJBFTTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O2/c1-3-29-19-11-7-16(8-12-19)23-21-15-20(30-4-2)13-14-22(21)26-24(28-27-23)17-5-9-18(25)10-6-17/h5-15H,3-4H2,1-2H3,(H,26,28).
What are the key properties of 7-ethoxy-5-(4-ethoxyphenyl)-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine?
7-ethoxy-5-(4-ethoxyphenyl)-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine has a molecular weight of 403.46 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-5-(4-ethoxyphenyl)-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135425886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).