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

C28H25F2NO — CID 16746288

IUPAC(3R,3aS,7R,7aS)-2-benzyl-3-[2-fluoro-4-(4-fluorophenyl)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(-c2ccc(F)cc2)cc1F
InChIInChI=1S/C28H25F2NO/c1-18-6-5-9-24-26(18)28(32)31(17-19-7-3-2-4-8-19)27(24)23-15-12-21(16-25(23)30)20-10-13-22(29)14-11-20/h2-5,7-16,18,24,26-27H,6,17H2,1H3/t18-,24+,26+,27+/m1/s1
InChIKeyHFJMJJXISOUPFA-AIRFCXSGSA-N
MW429.51 g/mol
LogP6.54
Rot. Bonds4

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

(3R,3aS,7R,7aS)-2-benzyl-3-[2-fluoro-4-(4-fluorophenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (PubChem CID 16746288) has the molecular formula C28H25F2NO and a molecular weight of 429.51 g/mol. Its IUPAC name is (3R,3aS,7R,7aS)-2-benzyl-3-[2-fluoro-4-(4-fluorophenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R,3aS,7R,7aS)-2-benzyl-3-[2-fluoro-4-(4-fluorophenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
PubChem CID16746288
Molecular FormulaC28H25F2NO
Molecular Weight429.51 g/mol
Exact Mass429.19
IUPAC Name(3R,3aS,7R,7aS)-2-benzyl-3-[2-fluoro-4-(4-fluorophenyl)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(-c2ccc(F)cc2)cc1F
InChIInChI=1S/C28H25F2NO/c1-18-6-5-9-24-26(18)28(32)31(17-19-7-3-2-4-8-19)27(24)23-15-12-21(16-25(23)30)20-10-13-22(29)14-11-20/h2-5,7-16,18,24,26-27H,6,17H2,1H3/t18-,24+,26+,27+/m1/s1
InChIKeyHFJMJJXISOUPFA-AIRFCXSGSA-N
XLogP6.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.51
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[2-fluoro-4-(4-fluorophenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The IUPAC name of (3R,3aS,7R,7aS)-2-benzyl-3-[2-fluoro-4-(4-fluorophenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (CID 16746288) is (3R,3aS,7R,7aS)-2-benzyl-3-[2-fluoro-4-(4-fluorophenyl)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-[2-fluoro-4-(4-fluorophenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The canonical SMILES for (3R,3aS,7R,7aS)-2-benzyl-3-[2-fluoro-4-(4-fluorophenyl)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(-c2ccc(F)cc2)cc1F.
What is the InChIKey of (3R,3aS,7R,7aS)-2-benzyl-3-[2-fluoro-4-(4-fluorophenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The InChIKey is HFJMJJXISOUPFA-AIRFCXSGSA-N. The full InChI is InChI=1S/C28H25F2NO/c1-18-6-5-9-24-26(18)28(32)31(17-19-7-3-2-4-8-19)27(24)23-15-12-21(16-25(23)30)20-10-13-22(29)14-11-20/h2-5,7-16,18,24,26-27H,6,17H2,1H3/t18-,24+,26+,27+/m1/s1.
What are the key properties of (3R,3aS,7R,7aS)-2-benzyl-3-[2-fluoro-4-(4-fluorophenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
(3R,3aS,7R,7aS)-2-benzyl-3-[2-fluoro-4-(4-fluorophenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one has a molecular weight of 429.51 g/mol, XLogP of 6.54, 4 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-[2-fluoro-4-(4-fluorophenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 16746288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).