3-ethyl-6-[5-[1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]cyclobutyl]-2-pyridinyl]-3,4-dihydroazepin-2-imine

C25H25FN6 — CID 123209647

IUPAC3-ethyl-6-[5-[1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]cyclobutyl]-2-pyridinyl]-3,4-dihydroazepin-2-imine
SMILES[H]/N=C1\N=CC(c2ccc(C3(c4nc(-c5ccc(F)cc5)n[nH]4)CCC3)cn2)=CCC1CC
InChIInChI=1S/C25H25FN6/c1-2-16-4-5-18(14-29-22(16)27)21-11-8-19(15-28-21)25(12-3-13-25)24-30-23(31-32-24)17-6-9-20(26)10-7-17/h5-11,14-16,27H,2-4,12-13H2,1H3,(H,30,31,32)/b27-22-
InChIKeyXAXBGARYHPWONB-QYQHSDTDSA-N
MW428.52 g/mol
LogP5.34
Rot. Bonds5

About 3-ethyl-6-[5-[1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]cyclobutyl]-2-pyridinyl]-3,4-dihydroazepin-2-imine

3-ethyl-6-[5-[1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]cyclobutyl]-2-pyridinyl]-3,4-dihydroazepin-2-imine (PubChem CID 123209647) has the molecular formula C25H25FN6 and a molecular weight of 428.52 g/mol. Its IUPAC name is 3-ethyl-6-[5-[1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]cyclobutyl]-2-pyridinyl]-3,4-dihydroazepin-2-imine.

Molecular Properties

Compound Name3-ethyl-6-[5-[1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]cyclobutyl]-2-pyridinyl]-3,4-dihydroazepin-2-imine
PubChem CID123209647
Molecular FormulaC25H25FN6
Molecular Weight428.52 g/mol
Exact Mass428.21
IUPAC Name3-ethyl-6-[5-[1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]cyclobutyl]-2-pyridinyl]-3,4-dihydroazepin-2-imine
SMILES[H]/N=C1\N=CC(c2ccc(C3(c4nc(-c5ccc(F)cc5)n[nH]4)CCC3)cn2)=CCC1CC
InChIInChI=1S/C25H25FN6/c1-2-16-4-5-18(14-29-22(16)27)21-11-8-19(15-28-21)25(12-3-13-25)24-30-23(31-32-24)17-6-9-20(26)10-7-17/h5-11,14-16,27H,2-4,12-13H2,1H3,(H,30,31,32)/b27-22-
InChIKeyXAXBGARYHPWONB-QYQHSDTDSA-N
XLogP5.34
TPSA90.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.52
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-ethyl-6-[5-[1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]cyclobutyl]-2-pyridinyl]-3,4-dihydroazepin-2-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-[5-[1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]cyclobutyl]-2-pyridinyl]-3,4-dihydroazepin-2-imine?
The IUPAC name of 3-ethyl-6-[5-[1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]cyclobutyl]-2-pyridinyl]-3,4-dihydroazepin-2-imine (CID 123209647) is 3-ethyl-6-[5-[1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]cyclobutyl]-2-pyridinyl]-3,4-dihydroazepin-2-imine.
What is the SMILES notation for 3-ethyl-6-[5-[1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]cyclobutyl]-2-pyridinyl]-3,4-dihydroazepin-2-imine?
The canonical SMILES for 3-ethyl-6-[5-[1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]cyclobutyl]-2-pyridinyl]-3,4-dihydroazepin-2-imine is [H]/N=C1\N=CC(c2ccc(C3(c4nc(-c5ccc(F)cc5)n[nH]4)CCC3)cn2)=CCC1CC.
What is the InChIKey of 3-ethyl-6-[5-[1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]cyclobutyl]-2-pyridinyl]-3,4-dihydroazepin-2-imine?
The InChIKey is XAXBGARYHPWONB-QYQHSDTDSA-N. The full InChI is InChI=1S/C25H25FN6/c1-2-16-4-5-18(14-29-22(16)27)21-11-8-19(15-28-21)25(12-3-13-25)24-30-23(31-32-24)17-6-9-20(26)10-7-17/h5-11,14-16,27H,2-4,12-13H2,1H3,(H,30,31,32)/b27-22-.
What are the key properties of 3-ethyl-6-[5-[1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]cyclobutyl]-2-pyridinyl]-3,4-dihydroazepin-2-imine?
3-ethyl-6-[5-[1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]cyclobutyl]-2-pyridinyl]-3,4-dihydroazepin-2-imine has a molecular weight of 428.52 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-[5-[1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]cyclobutyl]-2-pyridinyl]-3,4-dihydroazepin-2-imine is sourced from PubChem (CID 123209647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).