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

C30H28FNO — CID 73229169

IUPAC2-benzyl-3-[4-fluoro-3-(2-phenylethenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESCC1CC=CC2C1C(=O)N(Cc1ccccc1)C2c1ccc(F)c(C=Cc2ccccc2)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
InChIKeyIJIJLKCYGJLICK-UHFFFAOYSA-N
MW437.56 g/mol
LogP6.91
Rot. Bonds5

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

2-benzyl-3-[4-fluoro-3-(2-phenylethenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (PubChem CID 73229169) has the molecular formula C30H28FNO and a molecular weight of 437.56 g/mol. Its IUPAC name is 2-benzyl-3-[4-fluoro-3-(2-phenylethenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name2-benzyl-3-[4-fluoro-3-(2-phenylethenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
PubChem CID73229169
Molecular FormulaC30H28FNO
Molecular Weight437.56 g/mol
Exact Mass437.22
IUPAC Name2-benzyl-3-[4-fluoro-3-(2-phenylethenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESCC1CC=CC2C1C(=O)N(Cc1ccccc1)C2c1ccc(F)c(C=Cc2ccccc2)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
InChIKeyIJIJLKCYGJLICK-UHFFFAOYSA-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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Related Compounds

2-benzyl-3-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 24868072
2-benzyl-3-[4-(3,4-dimethoxyphenyl)-2-fluorophenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 24868103
2-benzyl-3-[2-methoxy-5-[(E)-oct-1-enyl]phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 24867898
2-benzyl-7-[3-[4-(dimethylamino)phenyl]phenyl]-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 16746382
2-benzyl-7-[3-(4-methoxyphenyl)phenyl]-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 16746332
(3S,4S)-3-amino-1-benzyl-4-phenylazetidin-2-one
CID 40999549
(4S)-1-benzyl-3-ethenyl-4-phenylazetidin-2-one
CID 11265521
(3S,3aR,6aS)-5-benzyl-3-(3,4-difluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51576162
1-benzyl-2-(4-chlorophenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6190247
(4S)-1,3-dibenzyl-4-phenylazetidin-2-one
CID 58632784
3-amino-1-benzyl-4-(3-methoxyphenyl)azetidin-2-one
CID 102537099
(3R,4S)-3-amino-1-benzyl-4-(2,4-dichlorophenyl)azetidin-2-one
CID 124504287

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[4-fluoro-3-(2-phenylethenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The IUPAC name of 2-benzyl-3-[4-fluoro-3-(2-phenylethenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (CID 73229169) is 2-benzyl-3-[4-fluoro-3-(2-phenylethenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.
What is the SMILES notation for 2-benzyl-3-[4-fluoro-3-(2-phenylethenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The canonical SMILES for 2-benzyl-3-[4-fluoro-3-(2-phenylethenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is CC1CC=CC2C1C(=O)N(Cc1ccccc1)C2c1ccc(F)c(C=Cc2ccccc2)c1.
What is the InChIKey of 2-benzyl-3-[4-fluoro-3-(2-phenylethenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The InChIKey is IJIJLKCYGJLICK-UHFFFAOYSA-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.
What are the key properties of 2-benzyl-3-[4-fluoro-3-(2-phenylethenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
2-benzyl-3-[4-fluoro-3-(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 2-benzyl-3-[4-fluoro-3-(2-phenylethenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 73229169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).