7-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-8-fluoro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid

C22H26FNO6 — CID 146225238

IUPAC7-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-8-fluoro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid
SMILESCOC(=O)C(C)C(c1ccc2c(c1F)OC1(CCN(C(=O)O)CC1)CC2=O)C1CC1
InChIInChI=1S/C22H26FNO6/c1-12(20(26)29-2)17(13-3-4-13)15-6-5-14-16(25)11-22(30-19(14)18(15)23)7-9-24(10-8-22)21(27)28/h5-6,12-13,17H,3-4,7-11H2,1-2H3,(H,27,28)
InChIKeyIDKXXVPXZGLXKO-UHFFFAOYSA-N
MW419.45 g/mol
LogP3.61
Rot. Bonds4

About 7-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-8-fluoro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid

7-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-8-fluoro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid (PubChem CID 146225238) has the molecular formula C22H26FNO6 and a molecular weight of 419.45 g/mol. Its IUPAC name is 7-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-8-fluoro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid.

Molecular Properties

Compound Name7-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-8-fluoro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid
PubChem CID146225238
Molecular FormulaC22H26FNO6
Molecular Weight419.45 g/mol
Exact Mass419.17
IUPAC Name7-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-8-fluoro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid
SMILESCOC(=O)C(C)C(c1ccc2c(c1F)OC1(CCN(C(=O)O)CC1)CC2=O)C1CC1
InChIInChI=1S/C22H26FNO6/c1-12(20(26)29-2)17(13-3-4-13)15-6-5-14-16(25)11-22(30-19(14)18(15)23)7-9-24(10-8-22)21(27)28/h5-6,12-13,17H,3-4,7-11H2,1-2H3,(H,27,28)
InChIKeyIDKXXVPXZGLXKO-UHFFFAOYSA-N
XLogP3.61
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-8-fluoro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid?
The IUPAC name of 7-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-8-fluoro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid (CID 146225238) is 7-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-8-fluoro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid.
What is the SMILES notation for 7-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-8-fluoro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid?
The canonical SMILES for 7-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-8-fluoro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid is COC(=O)C(C)C(c1ccc2c(c1F)OC1(CCN(C(=O)O)CC1)CC2=O)C1CC1.
What is the InChIKey of 7-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-8-fluoro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid?
The InChIKey is IDKXXVPXZGLXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO6/c1-12(20(26)29-2)17(13-3-4-13)15-6-5-14-16(25)11-22(30-19(14)18(15)23)7-9-24(10-8-22)21(27)28/h5-6,12-13,17H,3-4,7-11H2,1-2H3,(H,27,28).
What are the key properties of 7-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-8-fluoro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid?
7-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-8-fluoro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid has a molecular weight of 419.45 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-8-fluoro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid is sourced from PubChem (CID 146225238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).