5-bromo-2-[(1S)-1-cyclopropylethyl]-7-fluoro-3H-isoindol-1-one

C13H13BrFNO — CID 155368728

IUPAC5-bromo-2-[(1S)-1-cyclopropylethyl]-7-fluoro-3H-isoindol-1-one
SMILESC[C@@H](C1CC1)N1Cc2cc(Br)cc(F)c2C1=O
InChIInChI=1S/C13H13BrFNO/c1-7(8-2-3-8)16-6-9-4-10(14)5-11(15)12(9)13(16)17/h4-5,7-8H,2-3,6H2,1H3/t7-/m0/s1
InChIKeyAWNCITPDJOWBMP-ZETCQYMHSA-N
MW298.15 g/mol
LogP3.34
Rot. Bonds2

About 5-bromo-2-[(1S)-1-cyclopropylethyl]-7-fluoro-3H-isoindol-1-one

5-bromo-2-[(1S)-1-cyclopropylethyl]-7-fluoro-3H-isoindol-1-one (PubChem CID 155368728) has the molecular formula C13H13BrFNO and a molecular weight of 298.15 g/mol. Its IUPAC name is 5-bromo-2-[(1S)-1-cyclopropylethyl]-7-fluoro-3H-isoindol-1-one.

Molecular Properties

Compound Name5-bromo-2-[(1S)-1-cyclopropylethyl]-7-fluoro-3H-isoindol-1-one
PubChem CID155368728
Molecular FormulaC13H13BrFNO
Molecular Weight298.15 g/mol
Exact Mass297.02
IUPAC Name5-bromo-2-[(1S)-1-cyclopropylethyl]-7-fluoro-3H-isoindol-1-one
SMILESC[C@@H](C1CC1)N1Cc2cc(Br)cc(F)c2C1=O
InChIInChI=1S/C13H13BrFNO/c1-7(8-2-3-8)16-6-9-4-10(14)5-11(15)12(9)13(16)17/h4-5,7-8H,2-3,6H2,1H3/t7-/m0/s1
InChIKeyAWNCITPDJOWBMP-ZETCQYMHSA-N
XLogP3.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.15
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-Bromo-N-methylphthalimide
CID 790105
5-bromo-2,3-dihydro-1H-isoindol-1-one
CID 22607119
4-Bromo-2-methylisoindolin-1-one
CID 21907534
6-Bromo-2,3-dihydro-1H-isoindol-1-one
CID 22220919
5-Bromo-2-methyl-2,3-dihydro-1H-isoindol-1-one
CID 23158169
5-bromo-2-cyclopropyl-2,3-dihydro-1H-isoindol-1-one
CID 23158197
6-bromo-2-methyl-2,3-dihydro-1H-isoindol-1-one
CID 46942008
5-Bromo-7-fluoro-2,3-dihydro-1H-isoindol-1-one
CID 49758024
6-Bromo-2-cyclopropylisoindolin-1-one
CID 52988041
7-Bromo-2-methylisoindolin-1-one
CID 71306073
(R)-5-Bromo-3-methyl-2,3-dihydro-isoindol-1-one
CID 84735752
6-bromo-5-fluoro-2,3-dihydro-1H-isoindol-1-one
CID 90165587

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(1S)-1-cyclopropylethyl]-7-fluoro-3H-isoindol-1-one?
The IUPAC name of 5-bromo-2-[(1S)-1-cyclopropylethyl]-7-fluoro-3H-isoindol-1-one (CID 155368728) is 5-bromo-2-[(1S)-1-cyclopropylethyl]-7-fluoro-3H-isoindol-1-one.
What is the SMILES notation for 5-bromo-2-[(1S)-1-cyclopropylethyl]-7-fluoro-3H-isoindol-1-one?
The canonical SMILES for 5-bromo-2-[(1S)-1-cyclopropylethyl]-7-fluoro-3H-isoindol-1-one is C[C@@H](C1CC1)N1Cc2cc(Br)cc(F)c2C1=O.
What is the InChIKey of 5-bromo-2-[(1S)-1-cyclopropylethyl]-7-fluoro-3H-isoindol-1-one?
The InChIKey is AWNCITPDJOWBMP-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H13BrFNO/c1-7(8-2-3-8)16-6-9-4-10(14)5-11(15)12(9)13(16)17/h4-5,7-8H,2-3,6H2,1H3/t7-/m0/s1.
What are the key properties of 5-bromo-2-[(1S)-1-cyclopropylethyl]-7-fluoro-3H-isoindol-1-one?
5-bromo-2-[(1S)-1-cyclopropylethyl]-7-fluoro-3H-isoindol-1-one has a molecular weight of 298.15 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(1S)-1-cyclopropylethyl]-7-fluoro-3H-isoindol-1-one is sourced from PubChem (CID 155368728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).