(3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-(furan-3-yl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one

C21H23NO2 — CID 16746350

IUPAC(3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-(furan-3-yl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESCC[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccoc1
InChIInChI=1S/C21H23NO2/c1-2-16-9-6-10-18-19(16)21(23)22(13-15-7-4-3-5-8-15)20(18)17-11-12-24-14-17/h3-8,10-12,14,16,18-20H,2,9,13H2,1H3/t16-,18+,19+,20+/m1/s1
InChIKeyYOTSGQVSOQZGGF-GTAWCEEGSA-N
MW321.42 g/mol
LogP4.58
Rot. Bonds4

About (3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-(furan-3-yl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one

(3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-(furan-3-yl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (PubChem CID 16746350) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is (3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-(furan-3-yl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-(furan-3-yl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
PubChem CID16746350
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name(3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-(furan-3-yl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESCC[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccoc1
InChIInChI=1S/C21H23NO2/c1-2-16-9-6-10-18-19(16)21(23)22(13-15-7-4-3-5-8-15)20(18)17-11-12-24-14-17/h3-8,10-12,14,16,18-20H,2,9,13H2,1H3/t16-,18+,19+,20+/m1/s1
InChIKeyYOTSGQVSOQZGGF-GTAWCEEGSA-N
XLogP4.58
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-(furan-3-yl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The IUPAC name of (3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-(furan-3-yl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (CID 16746350) is (3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-(furan-3-yl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.
What is the SMILES notation for (3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-(furan-3-yl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The canonical SMILES for (3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-(furan-3-yl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is CC[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccoc1.
What is the InChIKey of (3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-(furan-3-yl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The InChIKey is YOTSGQVSOQZGGF-GTAWCEEGSA-N. The full InChI is InChI=1S/C21H23NO2/c1-2-16-9-6-10-18-19(16)21(23)22(13-15-7-4-3-5-8-15)20(18)17-11-12-24-14-17/h3-8,10-12,14,16,18-20H,2,9,13H2,1H3/t16-,18+,19+,20+/m1/s1.
What are the key properties of (3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-(furan-3-yl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
(3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-(furan-3-yl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one has a molecular weight of 321.42 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-(furan-3-yl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 16746350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).