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

C20H21NO2 — CID 16746351

IUPAC(3R,3aS,7R,7aS)-2-benzyl-3-(furan-3-yl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESC[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccoc1
InChIInChI=1S/C20H21NO2/c1-14-6-5-9-17-18(14)20(22)21(12-15-7-3-2-4-8-15)19(17)16-10-11-23-13-16/h2-5,7-11,13-14,17-19H,6,12H2,1H3/t14-,17+,18+,19+/m1/s1
InChIKeyJOYDASHCECTGID-FCLVOEFKSA-N
MW307.39 g/mol
LogP4.19
Rot. Bonds3

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

(3R,3aS,7R,7aS)-2-benzyl-3-(furan-3-yl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (PubChem CID 16746351) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is (3R,3aS,7R,7aS)-2-benzyl-3-(furan-3-yl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R,3aS,7R,7aS)-2-benzyl-3-(furan-3-yl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
PubChem CID16746351
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name(3R,3aS,7R,7aS)-2-benzyl-3-(furan-3-yl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESC[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccoc1
InChIInChI=1S/C20H21NO2/c1-14-6-5-9-17-18(14)20(22)21(12-15-7-3-2-4-8-15)19(17)16-10-11-23-13-16/h2-5,7-11,13-14,17-19H,6,12H2,1H3/t14-,17+,18+,19+/m1/s1
InChIKeyJOYDASHCECTGID-FCLVOEFKSA-N
XLogP4.19
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 54.19
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-3-(furan-3-yl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The IUPAC name of (3R,3aS,7R,7aS)-2-benzyl-3-(furan-3-yl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (CID 16746351) is (3R,3aS,7R,7aS)-2-benzyl-3-(furan-3-yl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.
What is the SMILES notation for (3R,3aS,7R,7aS)-2-benzyl-3-(furan-3-yl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The canonical SMILES for (3R,3aS,7R,7aS)-2-benzyl-3-(furan-3-yl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is C[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-3-(furan-3-yl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The InChIKey is JOYDASHCECTGID-FCLVOEFKSA-N. The full InChI is InChI=1S/C20H21NO2/c1-14-6-5-9-17-18(14)20(22)21(12-15-7-3-2-4-8-15)19(17)16-10-11-23-13-16/h2-5,7-11,13-14,17-19H,6,12H2,1H3/t14-,17+,18+,19+/m1/s1.
What are the key properties of (3R,3aS,7R,7aS)-2-benzyl-3-(furan-3-yl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
(3R,3aS,7R,7aS)-2-benzyl-3-(furan-3-yl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one has a molecular weight of 307.39 g/mol, XLogP of 4.19, 3 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-3-(furan-3-yl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 16746351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).