2-[(2'S,4R)-2'-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid

C13H11FINO3 — CID 163371213

IUPAC2-[(2'S,4R)-2'-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid
SMILESO=C(O)CN1C[C@@]2(C[C@@H]2F)c2cc(I)ccc2C1=O
InChIInChI=1S/C13H11FINO3/c14-10-4-13(10)6-16(5-11(17)18)12(19)8-2-1-7(15)3-9(8)13/h1-3,10H,4-6H2,(H,17,18)/t10-,13-/m0/s1
InChIKeyZGLJXPDDMZHGCI-GWCFXTLKSA-N
MW375.14 g/mol
LogP1.81
Rot. Bonds2

About 2-[(2'S,4R)-2'-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid

2-[(2'S,4R)-2'-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid (PubChem CID 163371213) has the molecular formula C13H11FINO3 and a molecular weight of 375.14 g/mol. Its IUPAC name is 2-[(2'S,4R)-2'-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2'S,4R)-2'-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid
PubChem CID163371213
Molecular FormulaC13H11FINO3
Molecular Weight375.14 g/mol
Exact Mass374.98
IUPAC Name2-[(2'S,4R)-2'-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid
SMILESO=C(O)CN1C[C@@]2(C[C@@H]2F)c2cc(I)ccc2C1=O
InChIInChI=1S/C13H11FINO3/c14-10-4-13(10)6-16(5-11(17)18)12(19)8-2-1-7(15)3-9(8)13/h1-3,10H,4-6H2,(H,17,18)/t10-,13-/m0/s1
InChIKeyZGLJXPDDMZHGCI-GWCFXTLKSA-N
XLogP1.81
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.14
LogP ≤ 51.81
H-Bond Donors ≤ 51
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 2-[(2'S,4R)-2'-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid?
The IUPAC name of 2-[(2'S,4R)-2'-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid (CID 163371213) is 2-[(2'S,4R)-2'-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid.
What is the SMILES notation for 2-[(2'S,4R)-2'-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid?
The canonical SMILES for 2-[(2'S,4R)-2'-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid is O=C(O)CN1C[C@@]2(C[C@@H]2F)c2cc(I)ccc2C1=O.
What is the InChIKey of 2-[(2'S,4R)-2'-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid?
The InChIKey is ZGLJXPDDMZHGCI-GWCFXTLKSA-N. The full InChI is InChI=1S/C13H11FINO3/c14-10-4-13(10)6-16(5-11(17)18)12(19)8-2-1-7(15)3-9(8)13/h1-3,10H,4-6H2,(H,17,18)/t10-,13-/m0/s1.
What are the key properties of 2-[(2'S,4R)-2'-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid?
2-[(2'S,4R)-2'-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid has a molecular weight of 375.14 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2'S,4R)-2'-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid is sourced from PubChem (CID 163371213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).