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

C30H31FN2O — CID 24868072

IUPAC2-benzyl-3-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESCC1CC=CC2C1C(=O)N(Cc1ccccc1)C2c1ccc(-c2ccc(N(C)C)cc2)cc1F
InChIInChI=1S/C30H31FN2O/c1-20-8-7-11-26-28(20)30(34)33(19-21-9-5-4-6-10-21)29(26)25-17-14-23(18-27(25)31)22-12-15-24(16-13-22)32(2)3/h4-7,9-18,20,26,28-29H,8,19H2,1-3H3
InChIKeyOGOYFYBJGOZDCJ-UHFFFAOYSA-N
MW454.59 g/mol
LogP6.47
Rot. Bonds5

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

2-benzyl-3-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (PubChem CID 24868072) has the molecular formula C30H31FN2O and a molecular weight of 454.59 g/mol. Its IUPAC name is 2-benzyl-3-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name2-benzyl-3-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
PubChem CID24868072
Molecular FormulaC30H31FN2O
Molecular Weight454.59 g/mol
Exact Mass454.24
IUPAC Name2-benzyl-3-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESCC1CC=CC2C1C(=O)N(Cc1ccccc1)C2c1ccc(-c2ccc(N(C)C)cc2)cc1F
InChIInChI=1S/C30H31FN2O/c1-20-8-7-11-26-28(20)30(34)33(19-21-9-5-4-6-10-21)29(26)25-17-14-23(18-27(25)31)22-12-15-24(16-13-22)32(2)3/h4-7,9-18,20,26,28-29H,8,19H2,1-3H3
InChIKeyOGOYFYBJGOZDCJ-UHFFFAOYSA-N
XLogP6.47
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.59
LogP ≤ 56.47
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 2-benzyl-3-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The IUPAC name of 2-benzyl-3-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (CID 24868072) is 2-benzyl-3-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.
What is the SMILES notation for 2-benzyl-3-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The canonical SMILES for 2-benzyl-3-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is CC1CC=CC2C1C(=O)N(Cc1ccccc1)C2c1ccc(-c2ccc(N(C)C)cc2)cc1F.
What is the InChIKey of 2-benzyl-3-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The InChIKey is OGOYFYBJGOZDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN2O/c1-20-8-7-11-26-28(20)30(34)33(19-21-9-5-4-6-10-21)29(26)25-17-14-23(18-27(25)31)22-12-15-24(16-13-22)32(2)3/h4-7,9-18,20,26,28-29H,8,19H2,1-3H3.
What are the key properties of 2-benzyl-3-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
2-benzyl-3-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one has a molecular weight of 454.59 g/mol, XLogP of 6.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 24868072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).