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

C30H28FNO2 — CID 16746346

IUPAC(3R,3aS,7R,7aS)-3-[3-(4-acetylphenyl)-4-fluorophenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESCC(=O)c1ccc(-c2cc([C@H]3[C@H]4C=CC[C@@H](C)[C@@H]4C(=O)N3Cc3ccccc3)ccc2F)cc1
InChIInChI=1S/C30H28FNO2/c1-19-7-6-10-25-28(19)30(34)32(18-21-8-4-3-5-9-21)29(25)24-15-16-27(31)26(17-24)23-13-11-22(12-14-23)20(2)33/h3-6,8-17,19,25,28-29H,7,18H2,1-2H3/t19-,25+,28+,29+/m1/s1
InChIKeyDNDVOBNXWAHKHM-WFGXUNSGSA-N
MW453.56 g/mol
LogP6.61
Rot. Bonds5

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

(3R,3aS,7R,7aS)-3-[3-(4-acetylphenyl)-4-fluorophenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (PubChem CID 16746346) has the molecular formula C30H28FNO2 and a molecular weight of 453.56 g/mol. Its IUPAC name is (3R,3aS,7R,7aS)-3-[3-(4-acetylphenyl)-4-fluorophenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R,3aS,7R,7aS)-3-[3-(4-acetylphenyl)-4-fluorophenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
PubChem CID16746346
Molecular FormulaC30H28FNO2
Molecular Weight453.56 g/mol
Exact Mass453.21
IUPAC Name(3R,3aS,7R,7aS)-3-[3-(4-acetylphenyl)-4-fluorophenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESCC(=O)c1ccc(-c2cc([C@H]3[C@H]4C=CC[C@@H](C)[C@@H]4C(=O)N3Cc3ccccc3)ccc2F)cc1
InChIInChI=1S/C30H28FNO2/c1-19-7-6-10-25-28(19)30(34)32(18-21-8-4-3-5-9-21)29(25)24-15-16-27(31)26(17-24)23-13-11-22(12-14-23)20(2)33/h3-6,8-17,19,25,28-29H,7,18H2,1-2H3/t19-,25+,28+,29+/m1/s1
InChIKeyDNDVOBNXWAHKHM-WFGXUNSGSA-N
XLogP6.61
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.56
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,3aS,7R,7aS)-3-[3-(4-acetylphenyl)-4-fluorophenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7R,7aS)-3-[3-(4-acetylphenyl)-4-fluorophenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The IUPAC name of (3R,3aS,7R,7aS)-3-[3-(4-acetylphenyl)-4-fluorophenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (CID 16746346) is (3R,3aS,7R,7aS)-3-[3-(4-acetylphenyl)-4-fluorophenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.
What is the SMILES notation for (3R,3aS,7R,7aS)-3-[3-(4-acetylphenyl)-4-fluorophenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The canonical SMILES for (3R,3aS,7R,7aS)-3-[3-(4-acetylphenyl)-4-fluorophenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is CC(=O)c1ccc(-c2cc([C@H]3[C@H]4C=CC[C@@H](C)[C@@H]4C(=O)N3Cc3ccccc3)ccc2F)cc1.
What is the InChIKey of (3R,3aS,7R,7aS)-3-[3-(4-acetylphenyl)-4-fluorophenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The InChIKey is DNDVOBNXWAHKHM-WFGXUNSGSA-N. The full InChI is InChI=1S/C30H28FNO2/c1-19-7-6-10-25-28(19)30(34)32(18-21-8-4-3-5-9-21)29(25)24-15-16-27(31)26(17-24)23-13-11-22(12-14-23)20(2)33/h3-6,8-17,19,25,28-29H,7,18H2,1-2H3/t19-,25+,28+,29+/m1/s1.
What are the key properties of (3R,3aS,7R,7aS)-3-[3-(4-acetylphenyl)-4-fluorophenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
(3R,3aS,7R,7aS)-3-[3-(4-acetylphenyl)-4-fluorophenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one has a molecular weight of 453.56 g/mol, XLogP of 6.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7R,7aS)-3-[3-(4-acetylphenyl)-4-fluorophenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 16746346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).