2-[[4-(4-fluorocyclohexa-1,3-dien-1-yl)oxyphenyl]methyl]-7-methyl-5-pyrazin-2-yl-3H-isoindol-1-one

C26H22FN3O2 — CID 70328402

IUPAC2-[[4-(4-fluorocyclohexa-1,3-dien-1-yl)oxyphenyl]methyl]-7-methyl-5-pyrazin-2-yl-3H-isoindol-1-one
SMILESCc1cc(-c2cnccn2)cc2c1C(=O)N(Cc1ccc(OC3=CC=C(F)CC3)cc1)C2
InChIInChI=1S/C26H22FN3O2/c1-17-12-19(24-14-28-10-11-29-24)13-20-16-30(26(31)25(17)20)15-18-2-6-22(7-3-18)32-23-8-4-21(27)5-9-23/h2-4,6-8,10-14H,5,9,15-16H2,1H3
InChIKeyZFJQYLZLBYPHRW-UHFFFAOYSA-N
MW427.48 g/mol
LogP5.52
Rot. Bonds5

About 2-[[4-(4-fluorocyclohexa-1,3-dien-1-yl)oxyphenyl]methyl]-7-methyl-5-pyrazin-2-yl-3H-isoindol-1-one

2-[[4-(4-fluorocyclohexa-1,3-dien-1-yl)oxyphenyl]methyl]-7-methyl-5-pyrazin-2-yl-3H-isoindol-1-one (PubChem CID 70328402) has the molecular formula C26H22FN3O2 and a molecular weight of 427.48 g/mol. Its IUPAC name is 2-[[4-(4-fluorocyclohexa-1,3-dien-1-yl)oxyphenyl]methyl]-7-methyl-5-pyrazin-2-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[[4-(4-fluorocyclohexa-1,3-dien-1-yl)oxyphenyl]methyl]-7-methyl-5-pyrazin-2-yl-3H-isoindol-1-one
PubChem CID70328402
Molecular FormulaC26H22FN3O2
Molecular Weight427.48 g/mol
Exact Mass427.17
IUPAC Name2-[[4-(4-fluorocyclohexa-1,3-dien-1-yl)oxyphenyl]methyl]-7-methyl-5-pyrazin-2-yl-3H-isoindol-1-one
SMILESCc1cc(-c2cnccn2)cc2c1C(=O)N(Cc1ccc(OC3=CC=C(F)CC3)cc1)C2
InChIInChI=1S/C26H22FN3O2/c1-17-12-19(24-14-28-10-11-29-24)13-20-16-30(26(31)25(17)20)15-18-2-6-22(7-3-18)32-23-8-4-21(27)5-9-23/h2-4,6-8,10-14H,5,9,15-16H2,1H3
InChIKeyZFJQYLZLBYPHRW-UHFFFAOYSA-N
XLogP5.52
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.48
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorocyclohexa-1,3-dien-1-yl)oxyphenyl]methyl]-7-methyl-5-pyrazin-2-yl-3H-isoindol-1-one?
The IUPAC name of 2-[[4-(4-fluorocyclohexa-1,3-dien-1-yl)oxyphenyl]methyl]-7-methyl-5-pyrazin-2-yl-3H-isoindol-1-one (CID 70328402) is 2-[[4-(4-fluorocyclohexa-1,3-dien-1-yl)oxyphenyl]methyl]-7-methyl-5-pyrazin-2-yl-3H-isoindol-1-one.
What is the SMILES notation for 2-[[4-(4-fluorocyclohexa-1,3-dien-1-yl)oxyphenyl]methyl]-7-methyl-5-pyrazin-2-yl-3H-isoindol-1-one?
The canonical SMILES for 2-[[4-(4-fluorocyclohexa-1,3-dien-1-yl)oxyphenyl]methyl]-7-methyl-5-pyrazin-2-yl-3H-isoindol-1-one is Cc1cc(-c2cnccn2)cc2c1C(=O)N(Cc1ccc(OC3=CC=C(F)CC3)cc1)C2.
What is the InChIKey of 2-[[4-(4-fluorocyclohexa-1,3-dien-1-yl)oxyphenyl]methyl]-7-methyl-5-pyrazin-2-yl-3H-isoindol-1-one?
The InChIKey is ZFJQYLZLBYPHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O2/c1-17-12-19(24-14-28-10-11-29-24)13-20-16-30(26(31)25(17)20)15-18-2-6-22(7-3-18)32-23-8-4-21(27)5-9-23/h2-4,6-8,10-14H,5,9,15-16H2,1H3.
What are the key properties of 2-[[4-(4-fluorocyclohexa-1,3-dien-1-yl)oxyphenyl]methyl]-7-methyl-5-pyrazin-2-yl-3H-isoindol-1-one?
2-[[4-(4-fluorocyclohexa-1,3-dien-1-yl)oxyphenyl]methyl]-7-methyl-5-pyrazin-2-yl-3H-isoindol-1-one has a molecular weight of 427.48 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorocyclohexa-1,3-dien-1-yl)oxyphenyl]methyl]-7-methyl-5-pyrazin-2-yl-3H-isoindol-1-one is sourced from PubChem (CID 70328402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).