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

C23H22N4O2 — CID 135478189

IUPAC7-ethoxy-2-(4-ethoxyphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
SMILESCCOc1ccc(C2=Nc3ccc(OCC)cc3C(c3cccnc3)=NN2)cc1
InChIInChI=1S/C23H22N4O2/c1-3-28-18-9-7-16(8-10-18)23-25-21-12-11-19(29-4-2)14-20(21)22(26-27-23)17-6-5-13-24-15-17/h5-15H,3-4H2,1-2H3,(H,25,27)
InChIKeyWVZLUDIKPLDZNL-UHFFFAOYSA-N
MW386.46 g/mol
LogP4.31
Rot. Bonds6

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

7-ethoxy-2-(4-ethoxyphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine (PubChem CID 135478189) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 7-ethoxy-2-(4-ethoxyphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name7-ethoxy-2-(4-ethoxyphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
PubChem CID135478189
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC Name7-ethoxy-2-(4-ethoxyphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
SMILESCCOc1ccc(C2=Nc3ccc(OCC)cc3C(c3cccnc3)=NN2)cc1
InChIInChI=1S/C23H22N4O2/c1-3-28-18-9-7-16(8-10-18)23-25-21-12-11-19(29-4-2)14-20(21)22(26-27-23)17-6-5-13-24-15-17/h5-15H,3-4H2,1-2H3,(H,25,27)
InChIKeyWVZLUDIKPLDZNL-UHFFFAOYSA-N
XLogP4.31
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-ethoxy-2-(4-methylphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135425831
7-ethoxy-2-(4-fluorophenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135471038
5-(4-ethoxyphenyl)-7-methyl-2-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135471001
7-ethoxy-5-(4-propoxyphenyl)-2-pyridin-4-yl-3H-1,3,4-benzotriazepine
CID 135471040
2-(4-bromophenyl)-7-methoxy-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135425827
7-ethoxy-2-(4-fluorophenyl)-5-pyridin-4-yl-3H-1,3,4-benzotriazepine
CID 135515843
2-(3,5-dimethoxyphenyl)-7-methoxy-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135412980
7-methoxy-5-(4-methylphenyl)-2-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135426486
2-(4-bromophenyl)-7-ethoxy-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine
CID 135425943
2-(4-fluorophenyl)-7-methyl-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135530376
7-ethoxy-5-(4-ethoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135416506
7-chloro-5-(4-ethoxyphenyl)-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine
CID 135463756

Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-2-(4-ethoxyphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine?
The IUPAC name of 7-ethoxy-2-(4-ethoxyphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine (CID 135478189) is 7-ethoxy-2-(4-ethoxyphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 7-ethoxy-2-(4-ethoxyphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine?
The canonical SMILES for 7-ethoxy-2-(4-ethoxyphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine is CCOc1ccc(C2=Nc3ccc(OCC)cc3C(c3cccnc3)=NN2)cc1.
What is the InChIKey of 7-ethoxy-2-(4-ethoxyphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine?
The InChIKey is WVZLUDIKPLDZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2/c1-3-28-18-9-7-16(8-10-18)23-25-21-12-11-19(29-4-2)14-20(21)22(26-27-23)17-6-5-13-24-15-17/h5-15H,3-4H2,1-2H3,(H,25,27).
What are the key properties of 7-ethoxy-2-(4-ethoxyphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine?
7-ethoxy-2-(4-ethoxyphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine has a molecular weight of 386.46 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-2-(4-ethoxyphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135478189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).