2-[[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one

C20H20ClFN4O3 — CID 176907155

IUPAC2-[[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one
SMILESCn1ncc(Cl)c1CC1c2c(F)cccc2C(=O)N1CC1CC2(CNC(=O)O2)C1
InChIInChI=1S/C20H20ClFN4O3/c1-25-15(13(21)8-24-25)5-16-17-12(3-2-4-14(17)22)18(27)26(16)9-11-6-20(7-11)10-23-19(28)29-20/h2-4,8,11,16H,5-7,9-10H2,1H3,(H,23,28)
InChIKeySSSYMCTURZWUPI-UHFFFAOYSA-N
MW418.86 g/mol
LogP2.84
Rot. Bonds4

About 2-[[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one

2-[[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one (PubChem CID 176907155) has the molecular formula C20H20ClFN4O3 and a molecular weight of 418.86 g/mol. Its IUPAC name is 2-[[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one
PubChem CID176907155
Molecular FormulaC20H20ClFN4O3
Molecular Weight418.86 g/mol
Exact Mass418.12
IUPAC Name2-[[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one
SMILESCn1ncc(Cl)c1CC1c2c(F)cccc2C(=O)N1CC1CC2(CNC(=O)O2)C1
InChIInChI=1S/C20H20ClFN4O3/c1-25-15(13(21)8-24-25)5-16-17-12(3-2-4-14(17)22)18(27)26(16)9-11-6-20(7-11)10-23-19(28)29-20/h2-4,8,11,16H,5-7,9-10H2,1H3,(H,23,28)
InChIKeySSSYMCTURZWUPI-UHFFFAOYSA-N
XLogP2.84
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.86
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one with MolForge

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Related Compounds

2-[[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-6-fluoro-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one
CID 176906706
2-[[6-chloro-1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one
CID 176906702
2-[[3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one
CID 177251410
2-[[1-[(3-chloro-1-methyl-6-oxo-2-pyridinyl)methyl]-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one
CID 176906681
3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(6-oxo-5,7-diazaspiro[3.4]octan-2-yl)methyl]-3H-isoindol-1-one
CID 176906877
2-[[1-[[4-chloro-2-methyl-5-(1-methylazetidin-3-yl)pyrazol-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one
CID 176906637
3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[[3-hydroxy-3-(nitromethyl)cyclobutyl]methyl]-3H-isoindol-1-one
CID 176906927
3-[[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-6-(morpholin-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one
CID 177306884
2-(2H-benzotriazol-5-ylmethyl)-4-chloro-3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3H-isoindol-1-one
CID 176906564
3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[3-(5-methyl-1H-pyrazol-4-yl)prop-2-ynyl]-3H-isoindol-1-one
CID 176907097
3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(E)-3-(2H-triazol-4-yl)prop-2-enyl]-3H-isoindol-1-one
CID 176907217
1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,3-dimethyl-1H-isoindole
CID 176906590

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one?
The IUPAC name of 2-[[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one (CID 176907155) is 2-[[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one is Cn1ncc(Cl)c1CC1c2c(F)cccc2C(=O)N1CC1CC2(CNC(=O)O2)C1.
What is the InChIKey of 2-[[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one?
The InChIKey is SSSYMCTURZWUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O3/c1-25-15(13(21)8-24-25)5-16-17-12(3-2-4-14(17)22)18(27)26(16)9-11-6-20(7-11)10-23-19(28)29-20/h2-4,8,11,16H,5-7,9-10H2,1H3,(H,23,28).
What are the key properties of 2-[[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one?
2-[[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one has a molecular weight of 418.86 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one is sourced from PubChem (CID 176907155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).