6-[[4-(4-fluorophenyl)-9-prop-2-enyl-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one

C26H27FN2O2 — CID 135307987

IUPAC6-[[4-(4-fluorophenyl)-9-prop-2-enyl-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one
SMILESC=CCN1C2CCC1CC(c1ccc(F)cc1)=C(COc1ccc3c(c1)C(=O)NC3)C2
InChIInChI=1S/C26H27FN2O2/c1-2-11-29-21-8-9-22(29)13-24(17-3-6-20(27)7-4-17)19(12-21)16-31-23-10-5-18-15-28-26(30)25(18)14-23/h2-7,10,14,21-22H,1,8-9,11-13,15-16H2,(H,28,30)
InChIKeyDMGIYSUKOUNBOS-UHFFFAOYSA-N
MW418.51 g/mol
LogP4.71
Rot. Bonds6

About 6-[[4-(4-fluorophenyl)-9-prop-2-enyl-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one

6-[[4-(4-fluorophenyl)-9-prop-2-enyl-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one (PubChem CID 135307987) has the molecular formula C26H27FN2O2 and a molecular weight of 418.51 g/mol. Its IUPAC name is 6-[[4-(4-fluorophenyl)-9-prop-2-enyl-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-[[4-(4-fluorophenyl)-9-prop-2-enyl-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one
PubChem CID135307987
Molecular FormulaC26H27FN2O2
Molecular Weight418.51 g/mol
Exact Mass418.21
IUPAC Name6-[[4-(4-fluorophenyl)-9-prop-2-enyl-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one
SMILESC=CCN1C2CCC1CC(c1ccc(F)cc1)=C(COc1ccc3c(c1)C(=O)NC3)C2
InChIInChI=1S/C26H27FN2O2/c1-2-11-29-21-8-9-22(29)13-24(17-3-6-20(27)7-4-17)19(12-21)16-31-23-10-5-18-15-28-26(30)25(18)14-23/h2-7,10,14,21-22H,1,8-9,11-13,15-16H2,(H,28,30)
InChIKeyDMGIYSUKOUNBOS-UHFFFAOYSA-N
XLogP4.71
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(4-fluorophenyl)-9-prop-2-enyl-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-[[4-(4-fluorophenyl)-9-prop-2-enyl-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one (CID 135307987) is 6-[[4-(4-fluorophenyl)-9-prop-2-enyl-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-[[4-(4-fluorophenyl)-9-prop-2-enyl-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-[[4-(4-fluorophenyl)-9-prop-2-enyl-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one is C=CCN1C2CCC1CC(c1ccc(F)cc1)=C(COc1ccc3c(c1)C(=O)NC3)C2.
What is the InChIKey of 6-[[4-(4-fluorophenyl)-9-prop-2-enyl-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one?
The InChIKey is DMGIYSUKOUNBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O2/c1-2-11-29-21-8-9-22(29)13-24(17-3-6-20(27)7-4-17)19(12-21)16-31-23-10-5-18-15-28-26(30)25(18)14-23/h2-7,10,14,21-22H,1,8-9,11-13,15-16H2,(H,28,30).
What are the key properties of 6-[[4-(4-fluorophenyl)-9-prop-2-enyl-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one?
6-[[4-(4-fluorophenyl)-9-prop-2-enyl-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one has a molecular weight of 418.51 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(4-fluorophenyl)-9-prop-2-enyl-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 135307987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).