methyl 2-(5-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetate

C14H13FINO3 — CID 163371239

IUPACmethyl 2-(5-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetate
SMILESCOC(=O)CN1CC2(CC2)c2c(ccc(I)c2F)C1=O
InChIInChI=1S/C14H13FINO3/c1-20-10(18)6-17-7-14(4-5-14)11-8(13(17)19)2-3-9(16)12(11)15/h2-3H,4-7H2,1H3
InChIKeyCGFCXUJGTQUDOQ-UHFFFAOYSA-N
MW389.16 g/mol
LogP2.09
Rot. Bonds2

About methyl 2-(5-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetate

methyl 2-(5-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetate (PubChem CID 163371239) has the molecular formula C14H13FINO3 and a molecular weight of 389.16 g/mol. Its IUPAC name is methyl 2-(5-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(5-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetate
PubChem CID163371239
Molecular FormulaC14H13FINO3
Molecular Weight389.16 g/mol
Exact Mass388.99
IUPAC Namemethyl 2-(5-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetate
SMILESCOC(=O)CN1CC2(CC2)c2c(ccc(I)c2F)C1=O
InChIInChI=1S/C14H13FINO3/c1-20-10(18)6-17-7-14(4-5-14)11-8(13(17)19)2-3-9(16)12(11)15/h2-3H,4-7H2,1H3
InChIKeyCGFCXUJGTQUDOQ-UHFFFAOYSA-N
XLogP2.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.16
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetate?
The IUPAC name of methyl 2-(5-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetate (CID 163371239) is methyl 2-(5-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetate.
What is the SMILES notation for methyl 2-(5-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetate?
The canonical SMILES for methyl 2-(5-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetate is COC(=O)CN1CC2(CC2)c2c(ccc(I)c2F)C1=O.
What is the InChIKey of methyl 2-(5-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetate?
The InChIKey is CGFCXUJGTQUDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FINO3/c1-20-10(18)6-17-7-14(4-5-14)11-8(13(17)19)2-3-9(16)12(11)15/h2-3H,4-7H2,1H3.
What are the key properties of methyl 2-(5-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetate?
methyl 2-(5-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetate has a molecular weight of 389.16 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetate is sourced from PubChem (CID 163371239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).