5-bromo-2-[1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione

C22H20BrFN2O3 — CID 112837344

IUPAC5-bromo-2-[1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
SMILESCC(C(=O)N1CCCC1Cc1cccc(F)c1)N1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C22H20BrFN2O3/c1-13(26-21(28)18-8-7-15(23)12-19(18)22(26)29)20(27)25-9-3-6-17(25)11-14-4-2-5-16(24)10-14/h2,4-5,7-8,10,12-13,17H,3,6,9,11H2,1H3
InChIKeyMSGRVCBPLXVNTM-UHFFFAOYSA-N
MW459.32 g/mol
LogP3.81
Rot. Bonds4

About 5-bromo-2-[1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione

5-bromo-2-[1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione (PubChem CID 112837344) has the molecular formula C22H20BrFN2O3 and a molecular weight of 459.32 g/mol. Its IUPAC name is 5-bromo-2-[1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-bromo-2-[1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
PubChem CID112837344
Molecular FormulaC22H20BrFN2O3
Molecular Weight459.32 g/mol
Exact Mass458.06
IUPAC Name5-bromo-2-[1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
SMILESCC(C(=O)N1CCCC1Cc1cccc(F)c1)N1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C22H20BrFN2O3/c1-13(26-21(28)18-8-7-15(23)12-19(18)22(26)29)20(27)25-9-3-6-17(25)11-14-4-2-5-16(24)10-14/h2,4-5,7-8,10,12-13,17H,3,6,9,11H2,1H3
InChIKeyMSGRVCBPLXVNTM-UHFFFAOYSA-N
XLogP3.81
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.32
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[2-[(4-bromophenyl)methyl]pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 47079509
2-[2-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-3-methylideneisoindol-1-one
CID 94106765
2-[2-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-3-methylideneisoindol-1-one
CID 94106766
4-amino-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]pentan-1-one;hydrochloride
CID 120560785
2-amino-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone;hydrochloride
CID 119296824
3-[[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]amino]propanoic acid
CID 122019188
4-[[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]amino]butanoic acid
CID 122021427
(3-ethyl-1-methylpyrazol-5-yl)-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone
CID 136558207
6-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one
CID 94106743
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one
CID 119631263
[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-(1-methylpyrrol-3-yl)methanone
CID 136515250
4-amino-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-3-methoxybutan-1-one
CID 120589509

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione?
The IUPAC name of 5-bromo-2-[1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione (CID 112837344) is 5-bromo-2-[1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 5-bromo-2-[1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 5-bromo-2-[1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione is CC(C(=O)N1CCCC1Cc1cccc(F)c1)N1C(=O)c2ccc(Br)cc2C1=O.
What is the InChIKey of 5-bromo-2-[1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione?
The InChIKey is MSGRVCBPLXVNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrFN2O3/c1-13(26-21(28)18-8-7-15(23)12-19(18)22(26)29)20(27)25-9-3-6-17(25)11-14-4-2-5-16(24)10-14/h2,4-5,7-8,10,12-13,17H,3,6,9,11H2,1H3.
What are the key properties of 5-bromo-2-[1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione?
5-bromo-2-[1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione has a molecular weight of 459.32 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 112837344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).