2-benzyl-7-[(3S)-3-fluoropyrrolidine-1-carbonyl]-3H-isoindol-1-one

C20H19FN2O2 — CID 155512771

IUPAC2-benzyl-7-[(3S)-3-fluoropyrrolidine-1-carbonyl]-3H-isoindol-1-one
SMILESO=C(c1cccc2c1C(=O)N(Cc1ccccc1)C2)N1CC[C@H](F)C1
InChIInChI=1S/C20H19FN2O2/c21-16-9-10-22(13-16)19(24)17-8-4-7-15-12-23(20(25)18(15)17)11-14-5-2-1-3-6-14/h1-8,16H,9-13H2/t16-/m0/s1
InChIKeyJPGSWTGOWGUNKM-INIZCTEOSA-N
MW338.38 g/mol
LogP3.03
Rot. Bonds3

About 2-benzyl-7-[(3S)-3-fluoropyrrolidine-1-carbonyl]-3H-isoindol-1-one

2-benzyl-7-[(3S)-3-fluoropyrrolidine-1-carbonyl]-3H-isoindol-1-one (PubChem CID 155512771) has the molecular formula C20H19FN2O2 and a molecular weight of 338.38 g/mol. Its IUPAC name is 2-benzyl-7-[(3S)-3-fluoropyrrolidine-1-carbonyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-benzyl-7-[(3S)-3-fluoropyrrolidine-1-carbonyl]-3H-isoindol-1-one
PubChem CID155512771
Molecular FormulaC20H19FN2O2
Molecular Weight338.38 g/mol
Exact Mass338.14
IUPAC Name2-benzyl-7-[(3S)-3-fluoropyrrolidine-1-carbonyl]-3H-isoindol-1-one
SMILESO=C(c1cccc2c1C(=O)N(Cc1ccccc1)C2)N1CC[C@H](F)C1
InChIInChI=1S/C20H19FN2O2/c21-16-9-10-22(13-16)19(24)17-8-4-7-15-12-23(20(25)18(15)17)11-14-5-2-1-3-6-14/h1-8,16H,9-13H2/t16-/m0/s1
InChIKeyJPGSWTGOWGUNKM-INIZCTEOSA-N
XLogP3.03
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-(4-phenylpiperazine-1-carbonyl)-2-(pyridin-4-ylmethyl)-3H-isoindol-1-one
CID 7709395
7-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2-(pyridin-3-ylmethyl)-3H-isoindol-1-one
CID 5309062
3-oxo-2-(pyridin-4-ylmethyl)-1H-isoindole-4-carboxylate
CID 6966410
3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxylate
CID 7061762
2-benzyl-3-oxo-1H-isoindole-5-carboxylic acid
CID 67265769
N-[(4-fluorophenyl)methyl]-3-oxo-2-(pyridin-4-ylmethyl)-1H-isoindole-4-carboxamide
CID 7693237
6-benzyl-3-[(3S)-3-(18F)fluoropyrrolidine-1-carbonyl]-1H-quinolin-4-one
CID 25235219
2-[(3-oxo-1H-isoindol-2-yl)methyl]benzoic acid
CID 43625924
1-[2-(2-phenylethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119355127
N-(1-benzylpiperidin-4-yl)-2-cyclohexyl-3-oxo-1H-isoindole-4-carboxamide
CID 122175074
1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid
CID 57484784
(3-fluoropiperidin-1-yl)-phenylmethanone
CID 167717341

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7-[(3S)-3-fluoropyrrolidine-1-carbonyl]-3H-isoindol-1-one?
The IUPAC name of 2-benzyl-7-[(3S)-3-fluoropyrrolidine-1-carbonyl]-3H-isoindol-1-one (CID 155512771) is 2-benzyl-7-[(3S)-3-fluoropyrrolidine-1-carbonyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-benzyl-7-[(3S)-3-fluoropyrrolidine-1-carbonyl]-3H-isoindol-1-one?
The canonical SMILES for 2-benzyl-7-[(3S)-3-fluoropyrrolidine-1-carbonyl]-3H-isoindol-1-one is O=C(c1cccc2c1C(=O)N(Cc1ccccc1)C2)N1CC[C@H](F)C1.
What is the InChIKey of 2-benzyl-7-[(3S)-3-fluoropyrrolidine-1-carbonyl]-3H-isoindol-1-one?
The InChIKey is JPGSWTGOWGUNKM-INIZCTEOSA-N. The full InChI is InChI=1S/C20H19FN2O2/c21-16-9-10-22(13-16)19(24)17-8-4-7-15-12-23(20(25)18(15)17)11-14-5-2-1-3-6-14/h1-8,16H,9-13H2/t16-/m0/s1.
What are the key properties of 2-benzyl-7-[(3S)-3-fluoropyrrolidine-1-carbonyl]-3H-isoindol-1-one?
2-benzyl-7-[(3S)-3-fluoropyrrolidine-1-carbonyl]-3H-isoindol-1-one has a molecular weight of 338.38 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-7-[(3S)-3-fluoropyrrolidine-1-carbonyl]-3H-isoindol-1-one is sourced from PubChem (CID 155512771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).