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

C21H17FN4O — CID 135515843

IUPAC7-ethoxy-2-(4-fluorophenyl)-5-pyridin-4-yl-3H-1,3,4-benzotriazepine
SMILESCCOc1ccc2c(c1)C(c1ccncc1)=NNC(c1ccc(F)cc1)=N2
InChIInChI=1S/C21H17FN4O/c1-2-27-17-7-8-19-18(13-17)20(14-9-11-23-12-10-14)25-26-21(24-19)15-3-5-16(22)6-4-15/h3-13H,2H2,1H3,(H,24,26)
InChIKeyZCDCFKUXHAARJE-UHFFFAOYSA-N
MW360.39 g/mol
LogP4.05
Rot. Bonds4

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

7-ethoxy-2-(4-fluorophenyl)-5-pyridin-4-yl-3H-1,3,4-benzotriazepine (PubChem CID 135515843) 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-4-yl-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name7-ethoxy-2-(4-fluorophenyl)-5-pyridin-4-yl-3H-1,3,4-benzotriazepine
PubChem CID135515843
Molecular FormulaC21H17FN4O
Molecular Weight360.39 g/mol
Exact Mass360.14
IUPAC Name7-ethoxy-2-(4-fluorophenyl)-5-pyridin-4-yl-3H-1,3,4-benzotriazepine
SMILESCCOc1ccc2c(c1)C(c1ccncc1)=NNC(c1ccc(F)cc1)=N2
InChIInChI=1S/C21H17FN4O/c1-2-27-17-7-8-19-18(13-17)20(14-9-11-23-12-10-14)25-26-21(24-19)15-3-5-16(22)6-4-15/h3-13H,2H2,1H3,(H,24,26)
InChIKeyZCDCFKUXHAARJE-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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Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-2-(4-fluorophenyl)-5-pyridin-4-yl-3H-1,3,4-benzotriazepine?
The IUPAC name of 7-ethoxy-2-(4-fluorophenyl)-5-pyridin-4-yl-3H-1,3,4-benzotriazepine (CID 135515843) is 7-ethoxy-2-(4-fluorophenyl)-5-pyridin-4-yl-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 7-ethoxy-2-(4-fluorophenyl)-5-pyridin-4-yl-3H-1,3,4-benzotriazepine?
The canonical SMILES for 7-ethoxy-2-(4-fluorophenyl)-5-pyridin-4-yl-3H-1,3,4-benzotriazepine is CCOc1ccc2c(c1)C(c1ccncc1)=NNC(c1ccc(F)cc1)=N2.
What is the InChIKey of 7-ethoxy-2-(4-fluorophenyl)-5-pyridin-4-yl-3H-1,3,4-benzotriazepine?
The InChIKey is ZCDCFKUXHAARJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O/c1-2-27-17-7-8-19-18(13-17)20(14-9-11-23-12-10-14)25-26-21(24-19)15-3-5-16(22)6-4-15/h3-13H,2H2,1H3,(H,24,26).
What are the key properties of 7-ethoxy-2-(4-fluorophenyl)-5-pyridin-4-yl-3H-1,3,4-benzotriazepine?
7-ethoxy-2-(4-fluorophenyl)-5-pyridin-4-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-4-yl-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135515843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).