3-[(1S)-7-fluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanal

C18H15F2NO2 — CID 87419325

IUPAC3-[(1S)-7-fluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanal
SMILESO=CCC[C@H]1c2c(F)cccc2C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C18H15F2NO2/c19-13-8-6-12(7-9-13)11-21-16(5-2-10-22)17-14(18(21)23)3-1-4-15(17)20/h1,3-4,6-10,16H,2,5,11H2/t16-/m0/s1
InChIKeyBBULTOYQWWCKMX-INIZCTEOSA-N
MW315.32 g/mol
LogP3.64
Rot. Bonds5

About 3-[(1S)-7-fluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanal

3-[(1S)-7-fluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanal (PubChem CID 87419325) has the molecular formula C18H15F2NO2 and a molecular weight of 315.32 g/mol. Its IUPAC name is 3-[(1S)-7-fluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanal.

Molecular Properties

Compound Name3-[(1S)-7-fluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanal
PubChem CID87419325
Molecular FormulaC18H15F2NO2
Molecular Weight315.32 g/mol
Exact Mass315.11
IUPAC Name3-[(1S)-7-fluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanal
SMILESO=CCC[C@H]1c2c(F)cccc2C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C18H15F2NO2/c19-13-8-6-12(7-9-13)11-21-16(5-2-10-22)17-14(18(21)23)3-1-4-15(17)20/h1,3-4,6-10,16H,2,5,11H2/t16-/m0/s1
InChIKeyBBULTOYQWWCKMX-INIZCTEOSA-N
XLogP3.64
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-((1-(2-(4-Fluorophenyl)-2-oxoethyl)-4-piperidinyl)methyl)-2,3-dihydro-1H-isoindol-1-one
CID 9799284
Isopropylphthalimide
CID 67535
Itareparib
CID 73774960
Pyrrolidine, 1-(o-benzoylbenzoyl)-
CID 208220
alpha-Phthalimidopropiophenone
CID 519663
N-Cyclohexylphthalimide
CID 225739
Nms-P118
CID 49843531
2-Benzylisoindolin-1-one
CID 1485883
2-[2-(4-fluorophenyl)-2-oxoethyl]-1H-isoindole-1,3(2H)-dione
CID 2815202
Phthalylglycine aldehyde
CID 76201
1H-Isoindole-1,3(2H)-dione, 2-(1-methylpropyl)-
CID 95380
4,5,6,7-tetrafluoro-2-[(1S)-1-phenylethyl]-2,3-dihydro-1H-isoindole-1,3-dione
CID 9883659

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-7-fluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanal?
The IUPAC name of 3-[(1S)-7-fluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanal (CID 87419325) is 3-[(1S)-7-fluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanal.
What is the SMILES notation for 3-[(1S)-7-fluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanal?
The canonical SMILES for 3-[(1S)-7-fluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanal is O=CCC[C@H]1c2c(F)cccc2C(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of 3-[(1S)-7-fluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanal?
The InChIKey is BBULTOYQWWCKMX-INIZCTEOSA-N. The full InChI is InChI=1S/C18H15F2NO2/c19-13-8-6-12(7-9-13)11-21-16(5-2-10-22)17-14(18(21)23)3-1-4-15(17)20/h1,3-4,6-10,16H,2,5,11H2/t16-/m0/s1.
What are the key properties of 3-[(1S)-7-fluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanal?
3-[(1S)-7-fluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanal has a molecular weight of 315.32 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-7-fluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanal is sourced from PubChem (CID 87419325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).