(3R,3aS,7R,7aS)-2-benzyl-3-(3-chloro-4-methoxyphenyl)-7-ethyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one

C24H26ClNO2 — CID 16746348

IUPAC(3R,3aS,7R,7aS)-2-benzyl-3-(3-chloro-4-methoxyphenyl)-7-ethyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESCC[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccc(OC)c(Cl)c1
InChIInChI=1S/C24H26ClNO2/c1-3-17-10-7-11-19-22(17)24(27)26(15-16-8-5-4-6-9-16)23(19)18-12-13-21(28-2)20(25)14-18/h4-9,11-14,17,19,22-23H,3,10,15H2,1-2H3/t17-,19+,22+,23+/m1/s1
InChIKeyFDZQAUSVEAGJOV-FUAMJQMHSA-N
MW395.93 g/mol
LogP5.65
Rot. Bonds5

About (3R,3aS,7R,7aS)-2-benzyl-3-(3-chloro-4-methoxyphenyl)-7-ethyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one

(3R,3aS,7R,7aS)-2-benzyl-3-(3-chloro-4-methoxyphenyl)-7-ethyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (PubChem CID 16746348) has the molecular formula C24H26ClNO2 and a molecular weight of 395.93 g/mol. Its IUPAC name is (3R,3aS,7R,7aS)-2-benzyl-3-(3-chloro-4-methoxyphenyl)-7-ethyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R,3aS,7R,7aS)-2-benzyl-3-(3-chloro-4-methoxyphenyl)-7-ethyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
PubChem CID16746348
Molecular FormulaC24H26ClNO2
Molecular Weight395.93 g/mol
Exact Mass395.17
IUPAC Name(3R,3aS,7R,7aS)-2-benzyl-3-(3-chloro-4-methoxyphenyl)-7-ethyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESCC[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccc(OC)c(Cl)c1
InChIInChI=1S/C24H26ClNO2/c1-3-17-10-7-11-19-22(17)24(27)26(15-16-8-5-4-6-9-16)23(19)18-12-13-21(28-2)20(25)14-18/h4-9,11-14,17,19,22-23H,3,10,15H2,1-2H3/t17-,19+,22+,23+/m1/s1
InChIKeyFDZQAUSVEAGJOV-FUAMJQMHSA-N
XLogP5.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.93
LogP ≤ 55.65
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 (3R,3aS,7R,7aS)-2-benzyl-3-(3-chloro-4-methoxyphenyl)-7-ethyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The IUPAC name of (3R,3aS,7R,7aS)-2-benzyl-3-(3-chloro-4-methoxyphenyl)-7-ethyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (CID 16746348) is (3R,3aS,7R,7aS)-2-benzyl-3-(3-chloro-4-methoxyphenyl)-7-ethyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.
What is the SMILES notation for (3R,3aS,7R,7aS)-2-benzyl-3-(3-chloro-4-methoxyphenyl)-7-ethyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The canonical SMILES for (3R,3aS,7R,7aS)-2-benzyl-3-(3-chloro-4-methoxyphenyl)-7-ethyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is CC[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccc(OC)c(Cl)c1.
What is the InChIKey of (3R,3aS,7R,7aS)-2-benzyl-3-(3-chloro-4-methoxyphenyl)-7-ethyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The InChIKey is FDZQAUSVEAGJOV-FUAMJQMHSA-N. The full InChI is InChI=1S/C24H26ClNO2/c1-3-17-10-7-11-19-22(17)24(27)26(15-16-8-5-4-6-9-16)23(19)18-12-13-21(28-2)20(25)14-18/h4-9,11-14,17,19,22-23H,3,10,15H2,1-2H3/t17-,19+,22+,23+/m1/s1.
What are the key properties of (3R,3aS,7R,7aS)-2-benzyl-3-(3-chloro-4-methoxyphenyl)-7-ethyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
(3R,3aS,7R,7aS)-2-benzyl-3-(3-chloro-4-methoxyphenyl)-7-ethyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one has a molecular weight of 395.93 g/mol, XLogP of 5.65, 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)-2-benzyl-3-(3-chloro-4-methoxyphenyl)-7-ethyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 16746348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).