5-(6-cyclohexa-1,5-dien-1-yl-4-fluorocyclohexa-1,3-dien-1-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine

C20H23FN2 — CID 70822346

IUPAC5-(6-cyclohexa-1,5-dien-1-yl-4-fluorocyclohexa-1,3-dien-1-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine
SMILESFC1=CC=C(C2CCCCc3cncn32)C(C2=CCCC=C2)C1
InChIInChI=1S/C20H23FN2/c21-16-10-11-18(19(12-16)15-6-2-1-3-7-15)20-9-5-4-8-17-13-22-14-23(17)20/h2,6-7,10-11,13-14,19-20H,1,3-5,8-9,12H2
InChIKeyCYCFKQVNRRKFAY-UHFFFAOYSA-N
MW310.42 g/mol
LogP5.23
Rot. Bonds2

About 5-(6-cyclohexa-1,5-dien-1-yl-4-fluorocyclohexa-1,3-dien-1-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine

5-(6-cyclohexa-1,5-dien-1-yl-4-fluorocyclohexa-1,3-dien-1-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine (PubChem CID 70822346) has the molecular formula C20H23FN2 and a molecular weight of 310.42 g/mol. Its IUPAC name is 5-(6-cyclohexa-1,5-dien-1-yl-4-fluorocyclohexa-1,3-dien-1-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine.

Molecular Properties

Compound Name5-(6-cyclohexa-1,5-dien-1-yl-4-fluorocyclohexa-1,3-dien-1-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine
PubChem CID70822346
Molecular FormulaC20H23FN2
Molecular Weight310.42 g/mol
Exact Mass310.18
IUPAC Name5-(6-cyclohexa-1,5-dien-1-yl-4-fluorocyclohexa-1,3-dien-1-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine
SMILESFC1=CC=C(C2CCCCc3cncn32)C(C2=CCCC=C2)C1
InChIInChI=1S/C20H23FN2/c21-16-10-11-18(19(12-16)15-6-2-1-3-7-15)20-9-5-4-8-17-13-22-14-23(17)20/h2,6-7,10-11,13-14,19-20H,1,3-5,8-9,12H2
InChIKeyCYCFKQVNRRKFAY-UHFFFAOYSA-N
XLogP5.23
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.42
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-(6-cyclohexa-1,5-dien-1-yl-4-fluorocyclohexa-1,3-dien-1-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(6-cyclohexa-1,5-dien-1-yl-4-fluorocyclohexa-1,3-dien-1-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine?
The IUPAC name of 5-(6-cyclohexa-1,5-dien-1-yl-4-fluorocyclohexa-1,3-dien-1-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine (CID 70822346) is 5-(6-cyclohexa-1,5-dien-1-yl-4-fluorocyclohexa-1,3-dien-1-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine.
What is the SMILES notation for 5-(6-cyclohexa-1,5-dien-1-yl-4-fluorocyclohexa-1,3-dien-1-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine?
The canonical SMILES for 5-(6-cyclohexa-1,5-dien-1-yl-4-fluorocyclohexa-1,3-dien-1-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine is FC1=CC=C(C2CCCCc3cncn32)C(C2=CCCC=C2)C1.
What is the InChIKey of 5-(6-cyclohexa-1,5-dien-1-yl-4-fluorocyclohexa-1,3-dien-1-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine?
The InChIKey is CYCFKQVNRRKFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2/c21-16-10-11-18(19(12-16)15-6-2-1-3-7-15)20-9-5-4-8-17-13-22-14-23(17)20/h2,6-7,10-11,13-14,19-20H,1,3-5,8-9,12H2.
What are the key properties of 5-(6-cyclohexa-1,5-dien-1-yl-4-fluorocyclohexa-1,3-dien-1-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine?
5-(6-cyclohexa-1,5-dien-1-yl-4-fluorocyclohexa-1,3-dien-1-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine has a molecular weight of 310.42 g/mol, XLogP of 5.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-cyclohexa-1,5-dien-1-yl-4-fluorocyclohexa-1,3-dien-1-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine is sourced from PubChem (CID 70822346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).