3-fluoro-4-[[2-[[6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-8-yl]oxymethyl]benzonitrile

C28H29FN2O2 — CID 175846556

About 3-fluoro-4-[[2-[[6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-8-yl]oxymethyl]benzonitrile

3-fluoro-4-[[2-[[6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-8-yl]oxymethyl]benzonitrile (PubChem CID 175846556) has the molecular formula C28H29FN2O2 and a molecular weight of 444.55 g/mol. Its IUPAC name is 3-fluoro-4-[[2-[[6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-8-yl]oxymethyl]benzonitrile.

Molecular Properties

• Compound Name: 3-fluoro-4-[[2-[[6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-8-yl]oxymethyl]benzonitrile
• PubChem CID: 175846556
• Molecular Formula: C28H29FN2O2
• Molecular Weight: 444.55 g/mol
• Exact Mass: 444.22
• IUPAC Name: 3-fluoro-4-[[2-[[6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-8-yl]oxymethyl]benzonitrile
• SMILES: N#Cc1ccc(COc2cccc3c2CN(CC2C=CC=CC2CC2CCO2)CC3)c(F)c1
• InChI: InChI=1S/C28H29FN2O2/c29-27-14-20(16-30)8-9-24(27)19-33-28-7-3-6-21-10-12-31(18-26(21)28)17-23-5-2-1-4-22(23)15-25-11-13-32-25/h1-9,14,22-23,25H,10-13,15,17-19H2
• InChIKey: CWCJJPCWNNMHGB-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 45.49 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.55
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[2-[[6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-8-yl]oxymethyl]benzonitrile?

The IUPAC name of 3-fluoro-4-[[2-[[6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-8-yl]oxymethyl]benzonitrile (CID 175846556) is 3-fluoro-4-[[2-[[6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-8-yl]oxymethyl]benzonitrile.

What is the SMILES notation for 3-fluoro-4-[[2-[[6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-8-yl]oxymethyl]benzonitrile?

The canonical SMILES for 3-fluoro-4-[[2-[[6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-8-yl]oxymethyl]benzonitrile is N#Cc1ccc(COc2cccc3c2CN(CC2C=CC=CC2CC2CCO2)CC3)c(F)c1.

What is the InChIKey of 3-fluoro-4-[[2-[[6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-8-yl]oxymethyl]benzonitrile?

The InChIKey is CWCJJPCWNNMHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O2/c29-27-14-20(16-30)8-9-24(27)19-33-28-7-3-6-21-10-12-31(18-26(21)28)17-23-5-2-1-4-22(23)15-25-11-13-32-25/h1-9,14,22-23,25H,10-13,15,17-19H2.

What are the key properties of 3-fluoro-4-[[2-[[6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-8-yl]oxymethyl]benzonitrile?

3-fluoro-4-[[2-[[6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-8-yl]oxymethyl]benzonitrile has a molecular weight of 444.55 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-4-[[2-[[6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-8-yl]oxymethyl]benzonitrile is sourced from PubChem (CID 175846556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).