(3R,3aS,7R,7aS)-2-benzyl-3-(2-fluoro-5-methylphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one

C23H24FNO — CID 16746456

IUPAC(3R,3aS,7R,7aS)-2-benzyl-3-(2-fluoro-5-methylphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESCc1ccc(F)c([C@H]2[C@H]3C=CC[C@@H](C)[C@@H]3C(=O)N2Cc2ccccc2)c1
InChIInChI=1S/C23H24FNO/c1-15-11-12-20(24)19(13-15)22-18-10-6-7-16(2)21(18)23(26)25(22)14-17-8-4-3-5-9-17/h3-6,8-13,16,18,21-22H,7,14H2,1-2H3/t16-,18+,21+,22-/m1/s1
InChIKeyIRFOEHYGMSKERJ-MPSQCAORSA-N
MW349.45 g/mol
LogP5.05
Rot. Bonds3

About (3R,3aS,7R,7aS)-2-benzyl-3-(2-fluoro-5-methylphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one

(3R,3aS,7R,7aS)-2-benzyl-3-(2-fluoro-5-methylphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (PubChem CID 16746456) has the molecular formula C23H24FNO and a molecular weight of 349.45 g/mol. Its IUPAC name is (3R,3aS,7R,7aS)-2-benzyl-3-(2-fluoro-5-methylphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R,3aS,7R,7aS)-2-benzyl-3-(2-fluoro-5-methylphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
PubChem CID16746456
Molecular FormulaC23H24FNO
Molecular Weight349.45 g/mol
Exact Mass349.18
IUPAC Name(3R,3aS,7R,7aS)-2-benzyl-3-(2-fluoro-5-methylphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESCc1ccc(F)c([C@H]2[C@H]3C=CC[C@@H](C)[C@@H]3C(=O)N2Cc2ccccc2)c1
InChIInChI=1S/C23H24FNO/c1-15-11-12-20(24)19(13-15)22-18-10-6-7-16(2)21(18)23(26)25(22)14-17-8-4-3-5-9-17/h3-6,8-13,16,18,21-22H,7,14H2,1-2H3/t16-,18+,21+,22-/m1/s1
InChIKeyIRFOEHYGMSKERJ-MPSQCAORSA-N
XLogP5.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.45
LogP ≤ 55.05
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-5-methylphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The IUPAC name of (3R,3aS,7R,7aS)-2-benzyl-3-(2-fluoro-5-methylphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (CID 16746456) is (3R,3aS,7R,7aS)-2-benzyl-3-(2-fluoro-5-methylphenyl)-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-5-methylphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The canonical SMILES for (3R,3aS,7R,7aS)-2-benzyl-3-(2-fluoro-5-methylphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is Cc1ccc(F)c([C@H]2[C@H]3C=CC[C@@H](C)[C@@H]3C(=O)N2Cc2ccccc2)c1.
What is the InChIKey of (3R,3aS,7R,7aS)-2-benzyl-3-(2-fluoro-5-methylphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The InChIKey is IRFOEHYGMSKERJ-MPSQCAORSA-N. The full InChI is InChI=1S/C23H24FNO/c1-15-11-12-20(24)19(13-15)22-18-10-6-7-16(2)21(18)23(26)25(22)14-17-8-4-3-5-9-17/h3-6,8-13,16,18,21-22H,7,14H2,1-2H3/t16-,18+,21+,22-/m1/s1.
What are the key properties of (3R,3aS,7R,7aS)-2-benzyl-3-(2-fluoro-5-methylphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
(3R,3aS,7R,7aS)-2-benzyl-3-(2-fluoro-5-methylphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one has a molecular weight of 349.45 g/mol, XLogP of 5.05, 3 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-5-methylphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 16746456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).