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

C21H17FN4O — CID 135471038

IUPAC7-ethoxy-2-(4-fluorophenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
SMILESCCOc1ccc2c(c1)C(c1cccnc1)=NNC(c1ccc(F)cc1)=N2
InChIInChI=1S/C21H17FN4O/c1-2-27-17-9-10-19-18(12-17)20(15-4-3-11-23-13-15)25-26-21(24-19)14-5-7-16(22)8-6-14/h3-13H,2H2,1H3,(H,24,26)
InChIKeyBEOYKBZHXHUTRC-UHFFFAOYSA-N
MW360.39 g/mol
LogP4.05
Rot. Bonds4

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

7-ethoxy-2-(4-fluorophenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine (PubChem CID 135471038) has the molecular formula C21H17FN4O and a molecular weight of 360.39 g/mol. Its IUPAC name is 7-ethoxy-2-(4-fluorophenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name7-ethoxy-2-(4-fluorophenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
PubChem CID135471038
Molecular FormulaC21H17FN4O
Molecular Weight360.39 g/mol
Exact Mass360.14
IUPAC Name7-ethoxy-2-(4-fluorophenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
SMILESCCOc1ccc2c(c1)C(c1cccnc1)=NNC(c1ccc(F)cc1)=N2
InChIInChI=1S/C21H17FN4O/c1-2-27-17-9-10-19-18(12-17)20(15-4-3-11-23-13-15)25-26-21(24-19)14-5-7-16(22)8-6-14/h3-13H,2H2,1H3,(H,24,26)
InChIKeyBEOYKBZHXHUTRC-UHFFFAOYSA-N
XLogP4.05
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-ethoxy-2-(4-ethoxyphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135478189
7-ethoxy-2-(4-methylphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135425831
7-ethoxy-2-(4-fluorophenyl)-5-pyridin-4-yl-3H-1,3,4-benzotriazepine
CID 135515843
5-(4-ethoxyphenyl)-7-methyl-2-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135471001
2-(4-fluorophenyl)-7-methyl-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135530376
7-fluoro-2-phenyl-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135506321
2-(4-chlorophenyl)-7-fluoro-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135425839
2-(4-bromophenyl)-7-fluoro-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135425840
2-(4-bromophenyl)-7-methoxy-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135425827
2-(3,5-dimethoxyphenyl)-7-methoxy-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135412980
2-(3,4-dimethoxyphenyl)-7-fluoro-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135509270
7-ethoxy-5-(4-propoxyphenyl)-2-pyridin-4-yl-3H-1,3,4-benzotriazepine
CID 135471040

Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-2-(4-fluorophenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine?
The IUPAC name of 7-ethoxy-2-(4-fluorophenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine (CID 135471038) is 7-ethoxy-2-(4-fluorophenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 7-ethoxy-2-(4-fluorophenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine?
The canonical SMILES for 7-ethoxy-2-(4-fluorophenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine is CCOc1ccc2c(c1)C(c1cccnc1)=NNC(c1ccc(F)cc1)=N2.
What is the InChIKey of 7-ethoxy-2-(4-fluorophenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine?
The InChIKey is BEOYKBZHXHUTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O/c1-2-27-17-9-10-19-18(12-17)20(15-4-3-11-23-13-15)25-26-21(24-19)14-5-7-16(22)8-6-14/h3-13H,2H2,1H3,(H,24,26).
What are the key properties of 7-ethoxy-2-(4-fluorophenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine?
7-ethoxy-2-(4-fluorophenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine has a molecular weight of 360.39 g/mol, XLogP of 4.05, 4 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-pyridin-3-yl-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135471038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).