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

C17H15ClFNO3 — CID 68963763

IUPAC2-[(5-chloro-2-fluorophenyl)methyl]-6,7-dimethoxy-3H-isoindol-1-one
SMILESCOc1ccc2c(c1OC)C(=O)N(Cc1cc(Cl)ccc1F)C2
InChIInChI=1S/C17H15ClFNO3/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
InChIKeyPKVYYPUJMFKJGU-UHFFFAOYSA-N
MW335.76 g/mol
LogP3.65
Rot. Bonds4

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

2-[(5-chloro-2-fluorophenyl)methyl]-6,7-dimethoxy-3H-isoindol-1-one (PubChem CID 68963763) has the molecular formula C17H15ClFNO3 and a molecular weight of 335.76 g/mol. Its IUPAC name is 2-[(5-chloro-2-fluorophenyl)methyl]-6,7-dimethoxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(5-chloro-2-fluorophenyl)methyl]-6,7-dimethoxy-3H-isoindol-1-one
PubChem CID68963763
Molecular FormulaC17H15ClFNO3
Molecular Weight335.76 g/mol
Exact Mass335.07
IUPAC Name2-[(5-chloro-2-fluorophenyl)methyl]-6,7-dimethoxy-3H-isoindol-1-one
SMILESCOc1ccc2c(c1OC)C(=O)N(Cc1cc(Cl)ccc1F)C2
InChIInChI=1S/C17H15ClFNO3/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
InChIKeyPKVYYPUJMFKJGU-UHFFFAOYSA-N
XLogP3.65
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.76
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,5-difluorophenyl)methyl]-6,7-dimethoxy-3H-isoindol-1-one
CID 68964004
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-[(2-chloro-3,6-difluorophenyl)methyl]-4,5-dimethoxyisoindole-1,3-dione
CID 69019194
6-fluoro-7-iodo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 130430905
1-[(5-chloro-2-fluorophenyl)methyl]-4-methoxyindole
CID 103050113
2-[(E)-(4-fluorophenyl)methylideneamino]-6,7-dimethoxy-3H-isoindol-1-one
CID 24774206
2-[(4-chlorophenyl)methyl]-5-methoxy-7-methyl-3H-isoindol-1-one
CID 70315451
7-chloro-2-[2-(2,3,4-trimethoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline
CID 67605120
4-bromo-2-[(4-chlorophenyl)methyl]-5,7-dimethoxy-3H-isoindol-1-one
CID 66890021
(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-1-[(2,4,6-trimethoxyphenyl)methyl]azepane-2,5-dione
CID 70922310
4-chloro-2-(2,6-difluorophenyl)-6-[(2-methoxy-4-methylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 118347818

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-fluorophenyl)methyl]-6,7-dimethoxy-3H-isoindol-1-one?
The IUPAC name of 2-[(5-chloro-2-fluorophenyl)methyl]-6,7-dimethoxy-3H-isoindol-1-one (CID 68963763) is 2-[(5-chloro-2-fluorophenyl)methyl]-6,7-dimethoxy-3H-isoindol-1-one.
What is the SMILES notation for 2-[(5-chloro-2-fluorophenyl)methyl]-6,7-dimethoxy-3H-isoindol-1-one?
The canonical SMILES for 2-[(5-chloro-2-fluorophenyl)methyl]-6,7-dimethoxy-3H-isoindol-1-one is COc1ccc2c(c1OC)C(=O)N(Cc1cc(Cl)ccc1F)C2.
What is the InChIKey of 2-[(5-chloro-2-fluorophenyl)methyl]-6,7-dimethoxy-3H-isoindol-1-one?
The InChIKey is PKVYYPUJMFKJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFNO3/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-[(5-chloro-2-fluorophenyl)methyl]-6,7-dimethoxy-3H-isoindol-1-one?
2-[(5-chloro-2-fluorophenyl)methyl]-6,7-dimethoxy-3H-isoindol-1-one has a molecular weight of 335.76 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-fluorophenyl)methyl]-6,7-dimethoxy-3H-isoindol-1-one is sourced from PubChem (CID 68963763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).