(3aS,4S,7aS)-2-benzyl-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-isoindol-5-one

C21H22FNO — CID 68539106

IUPAC(3aS,4S,7aS)-2-benzyl-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-isoindol-5-one
SMILESO=C1CC[C@@H]2CN(Cc3ccccc3)C[C@@H]2[C@H]1c1ccc(F)cc1
InChIInChI=1S/C21H22FNO/c22-18-9-6-16(7-10-18)21-19-14-23(12-15-4-2-1-3-5-15)13-17(19)8-11-20(21)24/h1-7,9-10,17,19,21H,8,11-14H2/t17-,19+,21-/m1/s1
InChIKeyBWPIFVBXGBIIRL-SLYNCCJLSA-N
MW323.41 g/mol
LogP4.02
Rot. Bonds3

About (3aS,4S,7aS)-2-benzyl-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-isoindol-5-one

(3aS,4S,7aS)-2-benzyl-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-isoindol-5-one (PubChem CID 68539106) has the molecular formula C21H22FNO and a molecular weight of 323.41 g/mol. Its IUPAC name is (3aS,4S,7aS)-2-benzyl-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-isoindol-5-one.

Molecular Properties

Compound Name(3aS,4S,7aS)-2-benzyl-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-isoindol-5-one
PubChem CID68539106
Molecular FormulaC21H22FNO
Molecular Weight323.41 g/mol
Exact Mass323.17
IUPAC Name(3aS,4S,7aS)-2-benzyl-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-isoindol-5-one
SMILESO=C1CC[C@@H]2CN(Cc3ccccc3)C[C@@H]2[C@H]1c1ccc(F)cc1
InChIInChI=1S/C21H22FNO/c22-18-9-6-16(7-10-18)21-19-14-23(12-15-4-2-1-3-5-15)13-17(19)8-11-20(21)24/h1-7,9-10,17,19,21H,8,11-14H2/t17-,19+,21-/m1/s1
InChIKeyBWPIFVBXGBIIRL-SLYNCCJLSA-N
XLogP4.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7aS)-2-benzyl-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-isoindol-5-one?
The IUPAC name of (3aS,4S,7aS)-2-benzyl-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-isoindol-5-one (CID 68539106) is (3aS,4S,7aS)-2-benzyl-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-isoindol-5-one.
What is the SMILES notation for (3aS,4S,7aS)-2-benzyl-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-isoindol-5-one?
The canonical SMILES for (3aS,4S,7aS)-2-benzyl-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-isoindol-5-one is O=C1CC[C@@H]2CN(Cc3ccccc3)C[C@@H]2[C@H]1c1ccc(F)cc1.
What is the InChIKey of (3aS,4S,7aS)-2-benzyl-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-isoindol-5-one?
The InChIKey is BWPIFVBXGBIIRL-SLYNCCJLSA-N. The full InChI is InChI=1S/C21H22FNO/c22-18-9-6-16(7-10-18)21-19-14-23(12-15-4-2-1-3-5-15)13-17(19)8-11-20(21)24/h1-7,9-10,17,19,21H,8,11-14H2/t17-,19+,21-/m1/s1.
What are the key properties of (3aS,4S,7aS)-2-benzyl-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-isoindol-5-one?
(3aS,4S,7aS)-2-benzyl-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-isoindol-5-one has a molecular weight of 323.41 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aS)-2-benzyl-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-isoindol-5-one is sourced from PubChem (CID 68539106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).