7-ethyl-2-(4-fluorophenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine

C21H18FN3O — CID 135471892

IUPAC7-ethyl-2-(4-fluorophenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine
SMILESCCc1ccc2c(c1)C(c1ccc(C)o1)=NNC(c1ccc(F)cc1)=N2
InChIInChI=1S/C21H18FN3O/c1-3-14-5-10-18-17(12-14)20(19-11-4-13(2)26-19)24-25-21(23-18)15-6-8-16(22)9-7-15/h4-12H,3H2,1-2H3,(H,23,25)
InChIKeyLURPDSOZGSRJQJ-UHFFFAOYSA-N
MW347.39 g/mol
LogP4.72
Rot. Bonds3

About 7-ethyl-2-(4-fluorophenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine

7-ethyl-2-(4-fluorophenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine (PubChem CID 135471892) has the molecular formula C21H18FN3O and a molecular weight of 347.39 g/mol. Its IUPAC name is 7-ethyl-2-(4-fluorophenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name7-ethyl-2-(4-fluorophenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine
PubChem CID135471892
Molecular FormulaC21H18FN3O
Molecular Weight347.39 g/mol
Exact Mass347.14
IUPAC Name7-ethyl-2-(4-fluorophenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine
SMILESCCc1ccc2c(c1)C(c1ccc(C)o1)=NNC(c1ccc(F)cc1)=N2
InChIInChI=1S/C21H18FN3O/c1-3-14-5-10-18-17(12-14)20(19-11-4-13(2)26-19)24-25-21(23-18)15-6-8-16(22)9-7-15/h4-12H,3H2,1-2H3,(H,23,25)
InChIKeyLURPDSOZGSRJQJ-UHFFFAOYSA-N
XLogP4.72
TPSA49.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-2-(4-fluorophenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine?
The IUPAC name of 7-ethyl-2-(4-fluorophenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine (CID 135471892) is 7-ethyl-2-(4-fluorophenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 7-ethyl-2-(4-fluorophenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine?
The canonical SMILES for 7-ethyl-2-(4-fluorophenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine is CCc1ccc2c(c1)C(c1ccc(C)o1)=NNC(c1ccc(F)cc1)=N2.
What is the InChIKey of 7-ethyl-2-(4-fluorophenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine?
The InChIKey is LURPDSOZGSRJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O/c1-3-14-5-10-18-17(12-14)20(19-11-4-13(2)26-19)24-25-21(23-18)15-6-8-16(22)9-7-15/h4-12H,3H2,1-2H3,(H,23,25).
What are the key properties of 7-ethyl-2-(4-fluorophenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine?
7-ethyl-2-(4-fluorophenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine has a molecular weight of 347.39 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-2-(4-fluorophenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135471892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).