5-bromo-6-fluoro-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one

C18H17BrFNO2 — CID 172803387

IUPAC5-bromo-6-fluoro-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one
SMILESCOc1ccc(CN2C(=O)c3cc(F)c(Br)cc3C2(C)C)cc1
InChIInChI=1S/C18H17BrFNO2/c1-18(2)14-9-15(19)16(20)8-13(14)17(22)21(18)10-11-4-6-12(23-3)7-5-11/h4-9H,10H2,1-3H3
InChIKeyREDNZSZPUMRTMT-UHFFFAOYSA-N
MW378.24 g/mol
LogP4.49
Rot. Bonds3

About 5-bromo-6-fluoro-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one

5-bromo-6-fluoro-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one (PubChem CID 172803387) has the molecular formula C18H17BrFNO2 and a molecular weight of 378.24 g/mol. Its IUPAC name is 5-bromo-6-fluoro-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one.

Molecular Properties

Compound Name5-bromo-6-fluoro-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one
PubChem CID172803387
Molecular FormulaC18H17BrFNO2
Molecular Weight378.24 g/mol
Exact Mass377.04
IUPAC Name5-bromo-6-fluoro-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one
SMILESCOc1ccc(CN2C(=O)c3cc(F)c(Br)cc3C2(C)C)cc1
InChIInChI=1S/C18H17BrFNO2/c1-18(2)14-9-15(19)16(20)8-13(14)17(22)21(18)10-11-4-6-12(23-3)7-5-11/h4-9H,10H2,1-3H3
InChIKeyREDNZSZPUMRTMT-UHFFFAOYSA-N
XLogP4.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.24
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-fluoro-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one?
The IUPAC name of 5-bromo-6-fluoro-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one (CID 172803387) is 5-bromo-6-fluoro-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one.
What is the SMILES notation for 5-bromo-6-fluoro-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one?
The canonical SMILES for 5-bromo-6-fluoro-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one is COc1ccc(CN2C(=O)c3cc(F)c(Br)cc3C2(C)C)cc1.
What is the InChIKey of 5-bromo-6-fluoro-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one?
The InChIKey is REDNZSZPUMRTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFNO2/c1-18(2)14-9-15(19)16(20)8-13(14)17(22)21(18)10-11-4-6-12(23-3)7-5-11/h4-9H,10H2,1-3H3.
What are the key properties of 5-bromo-6-fluoro-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one?
5-bromo-6-fluoro-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one has a molecular weight of 378.24 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-fluoro-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one is sourced from PubChem (CID 172803387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).