benzyl 2-(3-fluoro-5-oxo-12-phenyl-7H-isoindolo[2,1-b]isoquinolin-7-yl)acetate

C31H22FNO3 — CID 53243266

IUPACbenzyl 2-(3-fluoro-5-oxo-12-phenyl-7H-isoindolo[2,1-b]isoquinolin-7-yl)acetate
SMILESO=C(CC1c2ccccc2-c2c(-c3ccccc3)c3ccc(F)cc3c(=O)n21)OCc1ccccc1
InChIInChI=1S/C31H22FNO3/c32-22-15-16-24-26(17-22)31(35)33-27(18-28(34)36-19-20-9-3-1-4-10-20)23-13-7-8-14-25(23)30(33)29(24)21-11-5-2-6-12-21/h1-17,27H,18-19H2
InChIKeyLTXGABIEGSMALX-UHFFFAOYSA-N
MW475.52 g/mol
LogP6.51
Rot. Bonds5

About benzyl 2-(3-fluoro-5-oxo-12-phenyl-7H-isoindolo[2,1-b]isoquinolin-7-yl)acetate

benzyl 2-(3-fluoro-5-oxo-12-phenyl-7H-isoindolo[2,1-b]isoquinolin-7-yl)acetate (PubChem CID 53243266) has the molecular formula C31H22FNO3 and a molecular weight of 475.52 g/mol. Its IUPAC name is benzyl 2-(3-fluoro-5-oxo-12-phenyl-7H-isoindolo[2,1-b]isoquinolin-7-yl)acetate.

Molecular Properties

Compound Namebenzyl 2-(3-fluoro-5-oxo-12-phenyl-7H-isoindolo[2,1-b]isoquinolin-7-yl)acetate
PubChem CID53243266
Molecular FormulaC31H22FNO3
Molecular Weight475.52 g/mol
Exact Mass475.16
IUPAC Namebenzyl 2-(3-fluoro-5-oxo-12-phenyl-7H-isoindolo[2,1-b]isoquinolin-7-yl)acetate
SMILESO=C(CC1c2ccccc2-c2c(-c3ccccc3)c3ccc(F)cc3c(=O)n21)OCc1ccccc1
InChIInChI=1S/C31H22FNO3/c32-22-15-16-24-26(17-22)31(35)33-27(18-28(34)36-19-20-9-3-1-4-10-20)23-13-7-8-14-25(23)30(33)29(24)21-11-5-2-6-12-21/h1-17,27H,18-19H2
InChIKeyLTXGABIEGSMALX-UHFFFAOYSA-N
XLogP6.51
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.52
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-7-(2-oxopropyl)-12-phenyl-7H-isoindolo[2,1-b]isoquinolin-5-one
CID 162373806
benzyl 2-(5-methyl-3-oxo-2-phenyl-1H-isoindol-1-yl)acetate
CID 102261839
benzyl 2-[(5S)-3-methyl-6-oxo-5,7-dihydropyrrolo[1,2-d][1,4]benzodiazepin-5-yl]acetate
CID 139045720
benzyl 2-(4-oxocyclohexyl)acetate
CID 58069819
6-fluoro-1,3-diphenylcyclopenta[a]indene-2,4-dione
CID 163600910
benzyl 2-[(1R,3S)-3-hydroxy-2,2-dimethylcyclopropyl]acetate
CID 11172363
benzyl 1-fluoro-10-methyl-9H-acridine-9-carboxylate
CID 174653249
benzyl 1-amino-5-(3-fluorophenyl)-2-oxo-3H-1,4-benzodiazepine-3-carboxylate
CID 69033759
benzyl 2-[(3S)-3-amino-2-oxocyclopentyl]acetate;hydrochloride
CID 70023874
(3-fluorophenyl)methyl 2-cyclopentylacetate
CID 78760193
methyl 2-[(2S,5S)-5-(2-methoxy-2-oxoethyl)-3,6-dioxo-1,4-bis(2-oxo-2-phenylmethoxyethyl)piperazin-2-yl]acetate
CID 11215029
ethyl 2-[(3S)-2-benzyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
CID 25011212

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(3-fluoro-5-oxo-12-phenyl-7H-isoindolo[2,1-b]isoquinolin-7-yl)acetate?
The IUPAC name of benzyl 2-(3-fluoro-5-oxo-12-phenyl-7H-isoindolo[2,1-b]isoquinolin-7-yl)acetate (CID 53243266) is benzyl 2-(3-fluoro-5-oxo-12-phenyl-7H-isoindolo[2,1-b]isoquinolin-7-yl)acetate.
What is the SMILES notation for benzyl 2-(3-fluoro-5-oxo-12-phenyl-7H-isoindolo[2,1-b]isoquinolin-7-yl)acetate?
The canonical SMILES for benzyl 2-(3-fluoro-5-oxo-12-phenyl-7H-isoindolo[2,1-b]isoquinolin-7-yl)acetate is O=C(CC1c2ccccc2-c2c(-c3ccccc3)c3ccc(F)cc3c(=O)n21)OCc1ccccc1.
What is the InChIKey of benzyl 2-(3-fluoro-5-oxo-12-phenyl-7H-isoindolo[2,1-b]isoquinolin-7-yl)acetate?
The InChIKey is LTXGABIEGSMALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22FNO3/c32-22-15-16-24-26(17-22)31(35)33-27(18-28(34)36-19-20-9-3-1-4-10-20)23-13-7-8-14-25(23)30(33)29(24)21-11-5-2-6-12-21/h1-17,27H,18-19H2.
What are the key properties of benzyl 2-(3-fluoro-5-oxo-12-phenyl-7H-isoindolo[2,1-b]isoquinolin-7-yl)acetate?
benzyl 2-(3-fluoro-5-oxo-12-phenyl-7H-isoindolo[2,1-b]isoquinolin-7-yl)acetate has a molecular weight of 475.52 g/mol, XLogP of 6.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(3-fluoro-5-oxo-12-phenyl-7H-isoindolo[2,1-b]isoquinolin-7-yl)acetate is sourced from PubChem (CID 53243266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).