3-[3,3-difluoro-1-[(1E,3Z,7Z)-4-methylcycloocta-1,3,7-trien-1-yl]cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine

C21H27F2N3 — CID 142840593

IUPAC3-[3,3-difluoro-1-[(1E,3Z,7Z)-4-methylcycloocta-1,3,7-trien-1-yl]cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESC/C1=C/C=C(C2(c3nnc4n3CCCCCC4)CC(F)(F)C2)\C=C/CC1
InChIInChI=1S/C21H27F2N3/c1-16-8-5-6-9-17(12-11-16)20(14-21(22,23)15-20)19-25-24-18-10-4-2-3-7-13-26(18)19/h6,9,11-12H,2-5,7-8,10,13-15H2,1H3/b9-6-,16-11-,17-12+
InChIKeyZCXFLOGRUITJQS-WXCDWBKQSA-N
MW359.46 g/mol
LogP5.28
Rot. Bonds2

About 3-[3,3-difluoro-1-[(1E,3Z,7Z)-4-methylcycloocta-1,3,7-trien-1-yl]cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine

3-[3,3-difluoro-1-[(1E,3Z,7Z)-4-methylcycloocta-1,3,7-trien-1-yl]cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (PubChem CID 142840593) has the molecular formula C21H27F2N3 and a molecular weight of 359.46 g/mol. Its IUPAC name is 3-[3,3-difluoro-1-[(1E,3Z,7Z)-4-methylcycloocta-1,3,7-trien-1-yl]cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.

Molecular Properties

Compound Name3-[3,3-difluoro-1-[(1E,3Z,7Z)-4-methylcycloocta-1,3,7-trien-1-yl]cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
PubChem CID142840593
Molecular FormulaC21H27F2N3
Molecular Weight359.46 g/mol
Exact Mass359.22
IUPAC Name3-[3,3-difluoro-1-[(1E,3Z,7Z)-4-methylcycloocta-1,3,7-trien-1-yl]cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESC/C1=C/C=C(C2(c3nnc4n3CCCCCC4)CC(F)(F)C2)\C=C/CC1
InChIInChI=1S/C21H27F2N3/c1-16-8-5-6-9-17(12-11-16)20(14-21(22,23)15-20)19-25-24-18-10-4-2-3-7-13-26(18)19/h6,9,11-12H,2-5,7-8,10,13-15H2,1H3/b9-6-,16-11-,17-12+
InChIKeyZCXFLOGRUITJQS-WXCDWBKQSA-N
XLogP5.28
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.46
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[3,3-difluoro-1-[(1E,3Z,7Z)-4-methylcycloocta-1,3,7-trien-1-yl]cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine with MolForge

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Related Compounds

(5S,7S)-2-[(R)-1-bicyclo[1.1.1]pentanyl(fluoro)methyl]-7-fluoro-5-[(2Z,4E)-hepta-2,4-dien-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138553912
(5S,7S)-2-[(S)-1-bicyclo[1.1.1]pentanyl(fluoro)methyl]-7-fluoro-5-[(2Z,4E)-hepta-2,4-dien-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138553913
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
3-[1-(3,4-Difluorocyclohexa-1,5-dien-1-yl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 149583058
(5R)-2-[1-(3,3-difluorocyclobutyl)ethenyl]-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 175613342
3-[(E)-but-2-en-2-yl]-5-[1-[(2Z,4E)-1-fluorohepta-2,4-dien-4-yl]cyclobutyl]-4-methyl-1,2,4-triazole
CID 142840500
[4-Ethyl-4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclohexen-1-yl]phosphane
CID 70858492
(E)-2-chloropent-2-ene;3-(3-methylidene-1-prop-2-enylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 142840604
3-[1-(4-Chlorocyclohexa-1,5-dien-1-yl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 142840617
3-(1-cyclohepta-1,3,6-trien-1-ylcyclobutyl)-5-[(E)-3,4-diethylhex-4-en-3-yl]-4-methyl-1,2,4-triazole;ethane;ethene;prop-1-ene
CID 143046816
3-(1-Cyclohexa-1,5-dien-1-yl-3-methylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 164164503
3-(3-Methylidene-1-prop-2-enylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 142840605

Frequently Asked Questions

What is the IUPAC name of 3-[3,3-difluoro-1-[(1E,3Z,7Z)-4-methylcycloocta-1,3,7-trien-1-yl]cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The IUPAC name of 3-[3,3-difluoro-1-[(1E,3Z,7Z)-4-methylcycloocta-1,3,7-trien-1-yl]cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (CID 142840593) is 3-[3,3-difluoro-1-[(1E,3Z,7Z)-4-methylcycloocta-1,3,7-trien-1-yl]cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.
What is the SMILES notation for 3-[3,3-difluoro-1-[(1E,3Z,7Z)-4-methylcycloocta-1,3,7-trien-1-yl]cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The canonical SMILES for 3-[3,3-difluoro-1-[(1E,3Z,7Z)-4-methylcycloocta-1,3,7-trien-1-yl]cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is C/C1=C/C=C(C2(c3nnc4n3CCCCCC4)CC(F)(F)C2)\C=C/CC1.
What is the InChIKey of 3-[3,3-difluoro-1-[(1E,3Z,7Z)-4-methylcycloocta-1,3,7-trien-1-yl]cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The InChIKey is ZCXFLOGRUITJQS-WXCDWBKQSA-N. The full InChI is InChI=1S/C21H27F2N3/c1-16-8-5-6-9-17(12-11-16)20(14-21(22,23)15-20)19-25-24-18-10-4-2-3-7-13-26(18)19/h6,9,11-12H,2-5,7-8,10,13-15H2,1H3/b9-6-,16-11-,17-12+.
What are the key properties of 3-[3,3-difluoro-1-[(1E,3Z,7Z)-4-methylcycloocta-1,3,7-trien-1-yl]cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
3-[3,3-difluoro-1-[(1E,3Z,7Z)-4-methylcycloocta-1,3,7-trien-1-yl]cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine has a molecular weight of 359.46 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3-difluoro-1-[(1E,3Z,7Z)-4-methylcycloocta-1,3,7-trien-1-yl]cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is sourced from PubChem (CID 142840593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).