(3S)-3-benzyl-2-[(3R)-heptan-3-yl]-3-hydroxyisoindol-1-one

C22H27NO2 — CID 94844196

IUPAC(3S)-3-benzyl-2-[(3R)-heptan-3-yl]-3-hydroxyisoindol-1-one
SMILESCCCC[C@@H](CC)N1C(=O)c2ccccc2[C@@]1(O)Cc1ccccc1
InChIInChI=1S/C22H27NO2/c1-3-5-13-18(4-2)23-21(24)19-14-9-10-15-20(19)22(23,25)16-17-11-7-6-8-12-17/h6-12,14-15,18,25H,3-5,13,16H2,1-2H3/t18-,22+/m1/s1
InChIKeyFBZPJUVAFSWZLB-GCJKJVERSA-N
MW337.46 g/mol
LogP4.50
Rot. Bonds7

About (3S)-3-benzyl-2-[(3R)-heptan-3-yl]-3-hydroxyisoindol-1-one

(3S)-3-benzyl-2-[(3R)-heptan-3-yl]-3-hydroxyisoindol-1-one (PubChem CID 94844196) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is (3S)-3-benzyl-2-[(3R)-heptan-3-yl]-3-hydroxyisoindol-1-one.

Molecular Properties

Compound Name(3S)-3-benzyl-2-[(3R)-heptan-3-yl]-3-hydroxyisoindol-1-one
PubChem CID94844196
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name(3S)-3-benzyl-2-[(3R)-heptan-3-yl]-3-hydroxyisoindol-1-one
SMILESCCCC[C@@H](CC)N1C(=O)c2ccccc2[C@@]1(O)Cc1ccccc1
InChIInChI=1S/C22H27NO2/c1-3-5-13-18(4-2)23-21(24)19-14-9-10-15-20(19)22(23,25)16-17-11-7-6-8-12-17/h6-12,14-15,18,25H,3-5,13,16H2,1-2H3/t18-,22+/m1/s1
InChIKeyFBZPJUVAFSWZLB-GCJKJVERSA-N
XLogP4.50
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S)-3-benzyl-2-[(3R)-heptan-3-yl]-3-hydroxyisoindol-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

Related Compounds

3-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]benzoic acid
CID 554985
2,3-dihydro-3-hydroxy-2-phenyl-1H-isoindol-1-one
CID 86670
(2S)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-3-phenylpropanoic acid
CID 5309580
4-(2-((R)-2-oxo-5-(4-phenylpenta-1,3-dienyl)pyrrolidin-1-yl)ethyl)benzoic acid
CID 10452108
3-Hydroxy-3-benzyl-2-prop-2-enylisoindolin-1-one
CID 2957302
2-Cyclopropyl-3-hydroxy-3-phenyl-1-isoindolinone
CID 2971914
2-[(4-Phenylbutan-2-yl)carbamoyl]benzoic acid
CID 3606549
2-benzyl-3-hydroxy-2,3-dihydro-1H-isoindol-1-one
CID 3240743
3-(4-ethylphenyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid
CID 2766036
2-(4-fluorobenzyl)-3-methoxy-2,3-dihydro-1H-isoindol-1-one
CID 23724287
3-Benzyl-3-hydroxy-2-(3-morpholin-4-ylpropyl)isoindolin-1-one
CID 623769
2-Benzyl-3-hydroxy-3-methyl-2,3-dihydro-isoindol-1-one
CID 650824

Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-2-[(3R)-heptan-3-yl]-3-hydroxyisoindol-1-one?
The IUPAC name of (3S)-3-benzyl-2-[(3R)-heptan-3-yl]-3-hydroxyisoindol-1-one (CID 94844196) is (3S)-3-benzyl-2-[(3R)-heptan-3-yl]-3-hydroxyisoindol-1-one.
What is the SMILES notation for (3S)-3-benzyl-2-[(3R)-heptan-3-yl]-3-hydroxyisoindol-1-one?
The canonical SMILES for (3S)-3-benzyl-2-[(3R)-heptan-3-yl]-3-hydroxyisoindol-1-one is CCCC[C@@H](CC)N1C(=O)c2ccccc2[C@@]1(O)Cc1ccccc1.
What is the InChIKey of (3S)-3-benzyl-2-[(3R)-heptan-3-yl]-3-hydroxyisoindol-1-one?
The InChIKey is FBZPJUVAFSWZLB-GCJKJVERSA-N. The full InChI is InChI=1S/C22H27NO2/c1-3-5-13-18(4-2)23-21(24)19-14-9-10-15-20(19)22(23,25)16-17-11-7-6-8-12-17/h6-12,14-15,18,25H,3-5,13,16H2,1-2H3/t18-,22+/m1/s1.
What are the key properties of (3S)-3-benzyl-2-[(3R)-heptan-3-yl]-3-hydroxyisoindol-1-one?
(3S)-3-benzyl-2-[(3R)-heptan-3-yl]-3-hydroxyisoindol-1-one has a molecular weight of 337.46 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-2-[(3R)-heptan-3-yl]-3-hydroxyisoindol-1-one is sourced from PubChem (CID 94844196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).