(3R)-2-benzyl-3-[(1R)-1-hydroxypropyl]-3H-isoindol-1-one

C18H19NO2 — CID 11129723

IUPAC(3R)-2-benzyl-3-[(1R)-1-hydroxypropyl]-3H-isoindol-1-one
SMILESCC[C@@H](O)[C@H]1c2ccccc2C(=O)N1Cc1ccccc1
InChIInChI=1S/C18H19NO2/c1-2-16(20)17-14-10-6-7-11-15(14)18(21)19(17)12-13-8-4-3-5-9-13/h3-11,16-17,20H,2,12H2,1H3/t16-,17-/m1/s1
InChIKeyVAIKXLORPNWHCC-IAGOWNOFSA-N
MW281.36 g/mol
LogP3.15
Rot. Bonds4

About (3R)-2-benzyl-3-[(1R)-1-hydroxypropyl]-3H-isoindol-1-one

(3R)-2-benzyl-3-[(1R)-1-hydroxypropyl]-3H-isoindol-1-one (PubChem CID 11129723) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is (3R)-2-benzyl-3-[(1R)-1-hydroxypropyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R)-2-benzyl-3-[(1R)-1-hydroxypropyl]-3H-isoindol-1-one
PubChem CID11129723
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name(3R)-2-benzyl-3-[(1R)-1-hydroxypropyl]-3H-isoindol-1-one
SMILESCC[C@@H](O)[C@H]1c2ccccc2C(=O)N1Cc1ccccc1
InChIInChI=1S/C18H19NO2/c1-2-16(20)17-14-10-6-7-11-15(14)18(21)19(17)12-13-8-4-3-5-9-13/h3-11,16-17,20H,2,12H2,1H3/t16-,17-/m1/s1
InChIKeyVAIKXLORPNWHCC-IAGOWNOFSA-N
XLogP3.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-ethylphenyl)methyl]-3-hydroxy-3H-isoindol-1-one
CID 143155464
2-benzyl-1,1-dichloro-1a,7b-dihydrocyclopropa[c]isoquinolin-3-one
CID 101083792
2-benzyl-3-(2-ethylanilino)-3H-isoindol-1-one
CID 20866645
(3S,4S)-2-benzyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 17036725
2-benzyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 13308540
2-benzyl-3-(chloromethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 71553199
2-benzyl-N-(4-methylphenyl)-3-oxo-1H-isoindole-1-carboxamide
CID 44552144
N-[4-[(2-benzyl-3-oxo-1H-isoindol-1-yl)amino]phenyl]acetamide
CID 46256528
2-benzyl-3-(4-chlorophenyl)-4-hydroxy-3,4-dihydroisoquinolin-1-one
CID 134869149
2-benzyl-3-(4-methylanilino)-3H-isoindol-1-one
CID 20866641
3-(4-acetylanilino)-2-benzyl-3H-isoindol-1-one
CID 20866635
2-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 110457512

Frequently Asked Questions

What is the IUPAC name of (3R)-2-benzyl-3-[(1R)-1-hydroxypropyl]-3H-isoindol-1-one?
The IUPAC name of (3R)-2-benzyl-3-[(1R)-1-hydroxypropyl]-3H-isoindol-1-one (CID 11129723) is (3R)-2-benzyl-3-[(1R)-1-hydroxypropyl]-3H-isoindol-1-one.
What is the SMILES notation for (3R)-2-benzyl-3-[(1R)-1-hydroxypropyl]-3H-isoindol-1-one?
The canonical SMILES for (3R)-2-benzyl-3-[(1R)-1-hydroxypropyl]-3H-isoindol-1-one is CC[C@@H](O)[C@H]1c2ccccc2C(=O)N1Cc1ccccc1.
What is the InChIKey of (3R)-2-benzyl-3-[(1R)-1-hydroxypropyl]-3H-isoindol-1-one?
The InChIKey is VAIKXLORPNWHCC-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H19NO2/c1-2-16(20)17-14-10-6-7-11-15(14)18(21)19(17)12-13-8-4-3-5-9-13/h3-11,16-17,20H,2,12H2,1H3/t16-,17-/m1/s1.
What are the key properties of (3R)-2-benzyl-3-[(1R)-1-hydroxypropyl]-3H-isoindol-1-one?
(3R)-2-benzyl-3-[(1R)-1-hydroxypropyl]-3H-isoindol-1-one has a molecular weight of 281.36 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-benzyl-3-[(1R)-1-hydroxypropyl]-3H-isoindol-1-one is sourced from PubChem (CID 11129723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).