5-[6-(2-chlorocyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine

C20H23ClN2 — CID 70822303

IUPAC5-[6-(2-chlorocyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine
SMILESClC1=C(C2CC=CC=C2C2CCCCc3cncn32)C=CCC1
InChIInChI=1S/C20H23ClN2/c21-19-11-5-4-9-17(19)16-8-2-3-10-18(16)20-12-6-1-7-15-13-22-14-23(15)20/h2-4,9-10,13-14,16,20H,1,5-8,11-12H2
InChIKeyRSWNJNZPHDUCBS-UHFFFAOYSA-N
MW326.87 g/mol
LogP5.50
Rot. Bonds2

About 5-[6-(2-chlorocyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine

5-[6-(2-chlorocyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine (PubChem CID 70822303) has the molecular formula C20H23ClN2 and a molecular weight of 326.87 g/mol. Its IUPAC name is 5-[6-(2-chlorocyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine.

Molecular Properties

Compound Name5-[6-(2-chlorocyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine
PubChem CID70822303
Molecular FormulaC20H23ClN2
Molecular Weight326.87 g/mol
Exact Mass326.15
IUPAC Name5-[6-(2-chlorocyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine
SMILESClC1=C(C2CC=CC=C2C2CCCCc3cncn32)C=CCC1
InChIInChI=1S/C20H23ClN2/c21-19-11-5-4-9-17(19)16-8-2-3-10-18(16)20-12-6-1-7-15-13-22-14-23(15)20/h2-4,9-10,13-14,16,20H,1,5-8,11-12H2
InChIKeyRSWNJNZPHDUCBS-UHFFFAOYSA-N
XLogP5.50
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.87
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-[6-(2-chlorocyclohexa-1,5-dien-1-yl)cyclohexa-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-(2-chlorocyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine?
The IUPAC name of 5-[6-(2-chlorocyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine (CID 70822303) is 5-[6-(2-chlorocyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine.
What is the SMILES notation for 5-[6-(2-chlorocyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine?
The canonical SMILES for 5-[6-(2-chlorocyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine is ClC1=C(C2CC=CC=C2C2CCCCc3cncn32)C=CCC1.
What is the InChIKey of 5-[6-(2-chlorocyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine?
The InChIKey is RSWNJNZPHDUCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2/c21-19-11-5-4-9-17(19)16-8-2-3-10-18(16)20-12-6-1-7-15-13-22-14-23(15)20/h2-4,9-10,13-14,16,20H,1,5-8,11-12H2.
What are the key properties of 5-[6-(2-chlorocyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine?
5-[6-(2-chlorocyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine has a molecular weight of 326.87 g/mol, XLogP of 5.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(2-chlorocyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine is sourced from PubChem (CID 70822303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).