2-[(2,5-difluorophenyl)methyl]-6,7-dimethoxy-3H-isoindol-1-one

C17H15F2NO3 — CID 68964004

IUPAC2-[(2,5-difluorophenyl)methyl]-6,7-dimethoxy-3H-isoindol-1-one
SMILESCOc1ccc2c(c1OC)C(=O)N(Cc1cc(F)ccc1F)C2
InChIInChI=1S/C17H15F2NO3/c1-22-14-6-3-10-8-20(17(21)15(10)16(14)23-2)9-11-7-12(18)4-5-13(11)19/h3-7H,8-9H2,1-2H3
InChIKeyKONRSVDNVJWPLI-UHFFFAOYSA-N
MW319.31 g/mol
LogP3.14
Rot. Bonds4

About 2-[(2,5-difluorophenyl)methyl]-6,7-dimethoxy-3H-isoindol-1-one

2-[(2,5-difluorophenyl)methyl]-6,7-dimethoxy-3H-isoindol-1-one (PubChem CID 68964004) has the molecular formula C17H15F2NO3 and a molecular weight of 319.31 g/mol. Its IUPAC name is 2-[(2,5-difluorophenyl)methyl]-6,7-dimethoxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(2,5-difluorophenyl)methyl]-6,7-dimethoxy-3H-isoindol-1-one
PubChem CID68964004
Molecular FormulaC17H15F2NO3
Molecular Weight319.31 g/mol
Exact Mass319.10
IUPAC Name2-[(2,5-difluorophenyl)methyl]-6,7-dimethoxy-3H-isoindol-1-one
SMILESCOc1ccc2c(c1OC)C(=O)N(Cc1cc(F)ccc1F)C2
InChIInChI=1S/C17H15F2NO3/c1-22-14-6-3-10-8-20(17(21)15(10)16(14)23-2)9-11-7-12(18)4-5-13(11)19/h3-7H,8-9H2,1-2H3
InChIKeyKONRSVDNVJWPLI-UHFFFAOYSA-N
XLogP3.14
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-chloro-2-fluorophenyl)methyl]-6,7-dimethoxy-3H-isoindol-1-one
CID 68963763
2-[(3-chlorophenyl)methyl]-6,7-dimethoxy-3H-isoindol-1-one
CID 25197263
6,7-dimethoxy-2-propyl-3H-isoindol-1-one
CID 86014063
2-(4,5-dimethoxy-3-oxo-1H-isoindol-2-yl)-6,7-dimethoxy-3H-isoindol-1-one
CID 24773797
2-[(E)-(4-fluorophenyl)methylideneamino]-6,7-dimethoxy-3H-isoindol-1-one
CID 24774206
6-amino-2-[(5-fluoro-2-methylphenyl)methyl]-3H-isoindol-1-one
CID 105374797
6-fluoro-7-iodo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 130430905
2-[(2-chloro-3,6-difluorophenyl)methyl]-4,5-dimethoxyisoindole-1,3-dione
CID 69019194
2-[(2,5-difluorophenyl)methyl]-7-iodo-3,4-dihydroisoquinolin-1-one
CID 79781440
1-[(2,5-difluorophenyl)methyl]-3-methyl-1,4-diazepane-2,5-dione
CID 64884738
4-amino-1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-2-one
CID 82159314
3-[(2,5-difluorophenyl)methyl]-2-(2,6-dimethoxyphenyl)-1,3-thiazolidin-4-one
CID 3842250

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-difluorophenyl)methyl]-6,7-dimethoxy-3H-isoindol-1-one?
The IUPAC name of 2-[(2,5-difluorophenyl)methyl]-6,7-dimethoxy-3H-isoindol-1-one (CID 68964004) is 2-[(2,5-difluorophenyl)methyl]-6,7-dimethoxy-3H-isoindol-1-one.
What is the SMILES notation for 2-[(2,5-difluorophenyl)methyl]-6,7-dimethoxy-3H-isoindol-1-one?
The canonical SMILES for 2-[(2,5-difluorophenyl)methyl]-6,7-dimethoxy-3H-isoindol-1-one is COc1ccc2c(c1OC)C(=O)N(Cc1cc(F)ccc1F)C2.
What is the InChIKey of 2-[(2,5-difluorophenyl)methyl]-6,7-dimethoxy-3H-isoindol-1-one?
The InChIKey is KONRSVDNVJWPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2NO3/c1-22-14-6-3-10-8-20(17(21)15(10)16(14)23-2)9-11-7-12(18)4-5-13(11)19/h3-7H,8-9H2,1-2H3.
What are the key properties of 2-[(2,5-difluorophenyl)methyl]-6,7-dimethoxy-3H-isoindol-1-one?
2-[(2,5-difluorophenyl)methyl]-6,7-dimethoxy-3H-isoindol-1-one has a molecular weight of 319.31 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-difluorophenyl)methyl]-6,7-dimethoxy-3H-isoindol-1-one is sourced from PubChem (CID 68964004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).