2-tert-butyl-4-(4-fluorophenyl)-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine

C22H25FN4 — CID 158047926

IUPAC2-tert-butyl-4-(4-fluorophenyl)-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
SMILESCC(C)(C)c1nc2c(c(-c3ccc(F)cc3)c1C1=NN=NC1)CCCCC2
InChIInChI=1S/C22H25FN4/c1-22(2,3)21-20(18-13-24-27-26-18)19(14-9-11-15(23)12-10-14)16-7-5-4-6-8-17(16)25-21/h9-12H,4-8,13H2,1-3H3
InChIKeyFJDGQEWPTTXPEM-UHFFFAOYSA-N
MW364.47 g/mol
LogP5.62
Rot. Bonds2

About 2-tert-butyl-4-(4-fluorophenyl)-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine

2-tert-butyl-4-(4-fluorophenyl)-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine (PubChem CID 158047926) has the molecular formula C22H25FN4 and a molecular weight of 364.47 g/mol. Its IUPAC name is 2-tert-butyl-4-(4-fluorophenyl)-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine.

Molecular Properties

Compound Name2-tert-butyl-4-(4-fluorophenyl)-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
PubChem CID158047926
Molecular FormulaC22H25FN4
Molecular Weight364.47 g/mol
Exact Mass364.21
IUPAC Name2-tert-butyl-4-(4-fluorophenyl)-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
SMILESCC(C)(C)c1nc2c(c(-c3ccc(F)cc3)c1C1=NN=NC1)CCCCC2
InChIInChI=1S/C22H25FN4/c1-22(2,3)21-20(18-13-24-27-26-18)19(14-9-11-15(23)12-10-14)16-7-5-4-6-8-17(16)25-21/h9-12H,4-8,13H2,1-3H3
InChIKeyFJDGQEWPTTXPEM-UHFFFAOYSA-N
XLogP5.62
TPSA49.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.47
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(4-fluorophenyl)-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The IUPAC name of 2-tert-butyl-4-(4-fluorophenyl)-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine (CID 158047926) is 2-tert-butyl-4-(4-fluorophenyl)-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine.
What is the SMILES notation for 2-tert-butyl-4-(4-fluorophenyl)-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The canonical SMILES for 2-tert-butyl-4-(4-fluorophenyl)-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine is CC(C)(C)c1nc2c(c(-c3ccc(F)cc3)c1C1=NN=NC1)CCCCC2.
What is the InChIKey of 2-tert-butyl-4-(4-fluorophenyl)-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The InChIKey is FJDGQEWPTTXPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4/c1-22(2,3)21-20(18-13-24-27-26-18)19(14-9-11-15(23)12-10-14)16-7-5-4-6-8-17(16)25-21/h9-12H,4-8,13H2,1-3H3.
What are the key properties of 2-tert-butyl-4-(4-fluorophenyl)-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
2-tert-butyl-4-(4-fluorophenyl)-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine has a molecular weight of 364.47 g/mol, XLogP of 5.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(4-fluorophenyl)-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine is sourced from PubChem (CID 158047926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).