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

C14H13ClFNO3 — CID 163371644

IUPACmethyl 2-(6-chloro-5-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetate
SMILESCOC(=O)CN1CC2(CC2)c2c(ccc(Cl)c2F)C1=O
InChIInChI=1S/C14H13ClFNO3/c1-20-10(18)6-17-7-14(4-5-14)11-8(13(17)19)2-3-9(15)12(11)16/h2-3H,4-7H2,1H3
InChIKeyDJTFIWICPWOVAU-UHFFFAOYSA-N
MW297.71 g/mol
LogP2.14
Rot. Bonds2

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

methyl 2-(6-chloro-5-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetate (PubChem CID 163371644) has the molecular formula C14H13ClFNO3 and a molecular weight of 297.71 g/mol. Its IUPAC name is methyl 2-(6-chloro-5-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(6-chloro-5-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetate
PubChem CID163371644
Molecular FormulaC14H13ClFNO3
Molecular Weight297.71 g/mol
Exact Mass297.06
IUPAC Namemethyl 2-(6-chloro-5-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetate
SMILESCOC(=O)CN1CC2(CC2)c2c(ccc(Cl)c2F)C1=O
InChIInChI=1S/C14H13ClFNO3/c1-20-10(18)6-17-7-14(4-5-14)11-8(13(17)19)2-3-9(15)12(11)16/h2-3H,4-7H2,1H3
InChIKeyDJTFIWICPWOVAU-UHFFFAOYSA-N
XLogP2.14
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.71
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-chloro-5-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetate?
The IUPAC name of methyl 2-(6-chloro-5-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetate (CID 163371644) is methyl 2-(6-chloro-5-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetate.
What is the SMILES notation for methyl 2-(6-chloro-5-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetate?
The canonical SMILES for methyl 2-(6-chloro-5-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetate is COC(=O)CN1CC2(CC2)c2c(ccc(Cl)c2F)C1=O.
What is the InChIKey of methyl 2-(6-chloro-5-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetate?
The InChIKey is DJTFIWICPWOVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNO3/c1-20-10(18)6-17-7-14(4-5-14)11-8(13(17)19)2-3-9(15)12(11)16/h2-3H,4-7H2,1H3.
What are the key properties of methyl 2-(6-chloro-5-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetate?
methyl 2-(6-chloro-5-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetate has a molecular weight of 297.71 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-chloro-5-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetate is sourced from PubChem (CID 163371644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).