(3R,3aS,7R,7aS)-2-benzyl-3-[4-fluoro-3-[(E)-2-phenylethenyl]phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one

C30H28FNO — CID 16746413

IUPAC(3R,3aS,7R,7aS)-2-benzyl-3-[4-fluoro-3-[(E)-2-phenylethenyl]phenyl]-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]2c1ccc(F)c(/C=C/c2ccccc2)c1
InChIInChI=1S/C30H28FNO/c1-21-9-8-14-26-28(21)30(33)32(20-23-12-6-3-7-13-23)29(26)25-17-18-27(31)24(19-25)16-15-22-10-4-2-5-11-22/h2-8,10-19,21,26,28-29H,9,20H2,1H3/b16-15+/t21-,26+,28+,29+/m1/s1
InChIKeyIJIJLKCYGJLICK-WACQLOJESA-N
MW437.56 g/mol
LogP6.91
Rot. Bonds5

About (3R,3aS,7R,7aS)-2-benzyl-3-[4-fluoro-3-[(E)-2-phenylethenyl]phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one

(3R,3aS,7R,7aS)-2-benzyl-3-[4-fluoro-3-[(E)-2-phenylethenyl]phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (PubChem CID 16746413) has the molecular formula C30H28FNO and a molecular weight of 437.56 g/mol. Its IUPAC name is (3R,3aS,7R,7aS)-2-benzyl-3-[4-fluoro-3-[(E)-2-phenylethenyl]phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R,3aS,7R,7aS)-2-benzyl-3-[4-fluoro-3-[(E)-2-phenylethenyl]phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
PubChem CID16746413
Molecular FormulaC30H28FNO
Molecular Weight437.56 g/mol
Exact Mass437.22
IUPAC Name(3R,3aS,7R,7aS)-2-benzyl-3-[4-fluoro-3-[(E)-2-phenylethenyl]phenyl]-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]2c1ccc(F)c(/C=C/c2ccccc2)c1
InChIInChI=1S/C30H28FNO/c1-21-9-8-14-26-28(21)30(33)32(20-23-12-6-3-7-13-23)29(26)25-17-18-27(31)24(19-25)16-15-22-10-4-2-5-11-22/h2-8,10-19,21,26,28-29H,9,20H2,1H3/b16-15+/t21-,26+,28+,29+/m1/s1
InChIKeyIJIJLKCYGJLICK-WACQLOJESA-N
XLogP6.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.56
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7R,7aS)-2-benzyl-3-[4-fluoro-3-[(E)-2-phenylethenyl]phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The IUPAC name of (3R,3aS,7R,7aS)-2-benzyl-3-[4-fluoro-3-[(E)-2-phenylethenyl]phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (CID 16746413) is (3R,3aS,7R,7aS)-2-benzyl-3-[4-fluoro-3-[(E)-2-phenylethenyl]phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.
What is the SMILES notation for (3R,3aS,7R,7aS)-2-benzyl-3-[4-fluoro-3-[(E)-2-phenylethenyl]phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The canonical SMILES for (3R,3aS,7R,7aS)-2-benzyl-3-[4-fluoro-3-[(E)-2-phenylethenyl]phenyl]-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]2c1ccc(F)c(/C=C/c2ccccc2)c1.
What is the InChIKey of (3R,3aS,7R,7aS)-2-benzyl-3-[4-fluoro-3-[(E)-2-phenylethenyl]phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The InChIKey is IJIJLKCYGJLICK-WACQLOJESA-N. The full InChI is InChI=1S/C30H28FNO/c1-21-9-8-14-26-28(21)30(33)32(20-23-12-6-3-7-13-23)29(26)25-17-18-27(31)24(19-25)16-15-22-10-4-2-5-11-22/h2-8,10-19,21,26,28-29H,9,20H2,1H3/b16-15+/t21-,26+,28+,29+/m1/s1.
What are the key properties of (3R,3aS,7R,7aS)-2-benzyl-3-[4-fluoro-3-[(E)-2-phenylethenyl]phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
(3R,3aS,7R,7aS)-2-benzyl-3-[4-fluoro-3-[(E)-2-phenylethenyl]phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one has a molecular weight of 437.56 g/mol, XLogP of 6.91, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7R,7aS)-2-benzyl-3-[4-fluoro-3-[(E)-2-phenylethenyl]phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 16746413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).