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

C20H21FN2 — CID 70317684

IUPAC5-[6-(4-fluorophenyl)cyclohexa-1,3-dien-1-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine
SMILESFc1ccc(C2CC=CC=C2C2CCCCc3cncn32)cc1
InChIInChI=1S/C20H21FN2/c21-16-11-9-15(10-12-16)18-6-2-3-7-19(18)20-8-4-1-5-17-13-22-14-23(17)20/h2-3,7,9-14,18,20H,1,4-6,8H2
InChIKeyYJPDVDYAXNUNJA-UHFFFAOYSA-N
MW308.40 g/mol
LogP4.96
Rot. Bonds2

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

5-[6-(4-fluorophenyl)cyclohexa-1,3-dien-1-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine (PubChem CID 70317684) has the molecular formula C20H21FN2 and a molecular weight of 308.40 g/mol. Its IUPAC name is 5-[6-(4-fluorophenyl)cyclohexa-1,3-dien-1-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine.

Molecular Properties

Compound Name5-[6-(4-fluorophenyl)cyclohexa-1,3-dien-1-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine
PubChem CID70317684
Molecular FormulaC20H21FN2
Molecular Weight308.40 g/mol
Exact Mass308.17
IUPAC Name5-[6-(4-fluorophenyl)cyclohexa-1,3-dien-1-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine
SMILESFc1ccc(C2CC=CC=C2C2CCCCc3cncn32)cc1
InChIInChI=1S/C20H21FN2/c21-16-11-9-15(10-12-16)18-6-2-3-7-19(18)20-8-4-1-5-17-13-22-14-23(17)20/h2-3,7,9-14,18,20H,1,4-6,8H2
InChIKeyYJPDVDYAXNUNJA-UHFFFAOYSA-N
XLogP4.96
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(4-fluorophenyl)cyclohexa-1,3-dien-1-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine?
The IUPAC name of 5-[6-(4-fluorophenyl)cyclohexa-1,3-dien-1-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine (CID 70317684) is 5-[6-(4-fluorophenyl)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-(4-fluorophenyl)cyclohexa-1,3-dien-1-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine?
The canonical SMILES for 5-[6-(4-fluorophenyl)cyclohexa-1,3-dien-1-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine is Fc1ccc(C2CC=CC=C2C2CCCCc3cncn32)cc1.
What is the InChIKey of 5-[6-(4-fluorophenyl)cyclohexa-1,3-dien-1-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine?
The InChIKey is YJPDVDYAXNUNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2/c21-16-11-9-15(10-12-16)18-6-2-3-7-19(18)20-8-4-1-5-17-13-22-14-23(17)20/h2-3,7,9-14,18,20H,1,4-6,8H2.
What are the key properties of 5-[6-(4-fluorophenyl)cyclohexa-1,3-dien-1-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine?
5-[6-(4-fluorophenyl)cyclohexa-1,3-dien-1-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine has a molecular weight of 308.40 g/mol, XLogP of 4.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(4-fluorophenyl)cyclohexa-1,3-dien-1-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine is sourced from PubChem (CID 70317684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).