6-[(1Z,4Z)-6,8-difluorocycloocta-1,4,7-trien-1-yl]-3-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C18H20F5N3 — CID 143218193

IUPAC6-[(1Z,4Z)-6,8-difluorocycloocta-1,4,7-trien-1-yl]-3-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESFC1=CC(F)/C=C\C/C=C\1C1CCCc2nnc(CCC(F)(F)F)n2C1
InChIInChI=1S/C18H20F5N3/c19-13-5-1-2-6-14(15(20)10-13)12-4-3-7-16-24-25-17(26(16)11-12)8-9-18(21,22)23/h1,5-6,10,12-13H,2-4,7-9,11H2/b5-1-,14-6-,15-10?
InChIKeyZFJWNSLCSJVEHX-XTRKSVCXSA-N
MW373.37 g/mol
LogP4.80
Rot. Bonds3

About 6-[(1Z,4Z)-6,8-difluorocycloocta-1,4,7-trien-1-yl]-3-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

6-[(1Z,4Z)-6,8-difluorocycloocta-1,4,7-trien-1-yl]-3-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 143218193) has the molecular formula C18H20F5N3 and a molecular weight of 373.37 g/mol. Its IUPAC name is 6-[(1Z,4Z)-6,8-difluorocycloocta-1,4,7-trien-1-yl]-3-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name6-[(1Z,4Z)-6,8-difluorocycloocta-1,4,7-trien-1-yl]-3-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID143218193
Molecular FormulaC18H20F5N3
Molecular Weight373.37 g/mol
Exact Mass373.16
IUPAC Name6-[(1Z,4Z)-6,8-difluorocycloocta-1,4,7-trien-1-yl]-3-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESFC1=CC(F)/C=C\C/C=C\1C1CCCc2nnc(CCC(F)(F)F)n2C1
InChIInChI=1S/C18H20F5N3/c19-13-5-1-2-6-14(15(20)10-13)12-4-3-7-16-24-25-17(26(16)11-12)8-9-18(21,22)23/h1,5-6,10,12-13H,2-4,7-9,11H2/b5-1-,14-6-,15-10?
InChIKeyZFJWNSLCSJVEHX-XTRKSVCXSA-N
XLogP4.80
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[(1Z,4Z)-6,8-difluorocycloocta-1,4,7-trien-1-yl]-3-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine with MolForge

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

Launch Full Analysis

Related Compounds

3-[1-(5-Fluorocyclohepta-1,4,6-trien-1-yl)-2-methylpropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 142840468
(9S)-9-[(3Z,5E)-3,4,5-trifluorohepta-1,3,5-trien-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 169631163
6-(6,7-difluorocyclohepta-1,3,6-trien-1-yl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 143218071
6-(6,7-difluorocyclohepta-1,4,6-trien-1-yl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 143218080
2-[(6S)-6-(6,7-difluorocyclohepta-1,4,6-trien-1-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl]propan-2-ol
CID 143218107

Frequently Asked Questions

What is the IUPAC name of 6-[(1Z,4Z)-6,8-difluorocycloocta-1,4,7-trien-1-yl]-3-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 6-[(1Z,4Z)-6,8-difluorocycloocta-1,4,7-trien-1-yl]-3-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 143218193) is 6-[(1Z,4Z)-6,8-difluorocycloocta-1,4,7-trien-1-yl]-3-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 6-[(1Z,4Z)-6,8-difluorocycloocta-1,4,7-trien-1-yl]-3-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 6-[(1Z,4Z)-6,8-difluorocycloocta-1,4,7-trien-1-yl]-3-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is FC1=CC(F)/C=C\C/C=C\1C1CCCc2nnc(CCC(F)(F)F)n2C1.
What is the InChIKey of 6-[(1Z,4Z)-6,8-difluorocycloocta-1,4,7-trien-1-yl]-3-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is ZFJWNSLCSJVEHX-XTRKSVCXSA-N. The full InChI is InChI=1S/C18H20F5N3/c19-13-5-1-2-6-14(15(20)10-13)12-4-3-7-16-24-25-17(26(16)11-12)8-9-18(21,22)23/h1,5-6,10,12-13H,2-4,7-9,11H2/b5-1-,14-6-,15-10?.
What are the key properties of 6-[(1Z,4Z)-6,8-difluorocycloocta-1,4,7-trien-1-yl]-3-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
6-[(1Z,4Z)-6,8-difluorocycloocta-1,4,7-trien-1-yl]-3-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 373.37 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1Z,4Z)-6,8-difluorocycloocta-1,4,7-trien-1-yl]-3-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 143218193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).