6-fluoro-7-iodo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one

C16H13FINO2 — CID 130430905

IUPAC6-fluoro-7-iodo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
SMILESCOc1ccc(CN2Cc3ccc(F)c(I)c3C2=O)cc1
InChIInChI=1S/C16H13FINO2/c1-21-12-5-2-10(3-6-12)8-19-9-11-4-7-13(17)15(18)14(11)16(19)20/h2-7H,8-9H2,1H3
InChIKeyYOSAXJMACIKWLD-UHFFFAOYSA-N
MW397.19 g/mol
LogP3.59
Rot. Bonds3

About 6-fluoro-7-iodo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one

6-fluoro-7-iodo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one (PubChem CID 130430905) has the molecular formula C16H13FINO2 and a molecular weight of 397.19 g/mol. Its IUPAC name is 6-fluoro-7-iodo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-fluoro-7-iodo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
PubChem CID130430905
Molecular FormulaC16H13FINO2
Molecular Weight397.19 g/mol
Exact Mass397.00
IUPAC Name6-fluoro-7-iodo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
SMILESCOc1ccc(CN2Cc3ccc(F)c(I)c3C2=O)cc1
InChIInChI=1S/C16H13FINO2/c1-21-12-5-2-10(3-6-12)8-19-9-11-4-7-13(17)15(18)14(11)16(19)20/h2-7H,8-9H2,1H3
InChIKeyYOSAXJMACIKWLD-UHFFFAOYSA-N
XLogP3.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.19
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-iodo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one?
The IUPAC name of 6-fluoro-7-iodo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one (CID 130430905) is 6-fluoro-7-iodo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 6-fluoro-7-iodo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 6-fluoro-7-iodo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one is COc1ccc(CN2Cc3ccc(F)c(I)c3C2=O)cc1.
What is the InChIKey of 6-fluoro-7-iodo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one?
The InChIKey is YOSAXJMACIKWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FINO2/c1-21-12-5-2-10(3-6-12)8-19-9-11-4-7-13(17)15(18)14(11)16(19)20/h2-7H,8-9H2,1H3.
What are the key properties of 6-fluoro-7-iodo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one?
6-fluoro-7-iodo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one has a molecular weight of 397.19 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-7-iodo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 130430905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).