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

C20H20ClFN4O3 — CID 176906706

IUPAC2-[[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
SMILESCn1ncc(Cl)c1CC1c2cc(F)ccc2C(=O)N1CC1CC2(CNC(=O)O2)C1
InChIInChI=1S/C20H20ClFN4O3/c1-25-17(15(21)8-24-25)5-16-14-4-12(22)2-3-13(14)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)
InChIKeySNBRXNOQUSMUQE-UHFFFAOYSA-N
MW418.86 g/mol
LogP2.84
Rot. Bonds4

About 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

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 (PubChem CID 176906706) 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]-6-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]-6-fluoro-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one
PubChem CID176906706
Molecular FormulaC20H20ClFN4O3
Molecular Weight418.86 g/mol
Exact Mass418.12
IUPAC Name2-[[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
SMILESCn1ncc(Cl)c1CC1c2cc(F)ccc2C(=O)N1CC1CC2(CNC(=O)O2)C1
InChIInChI=1S/C20H20ClFN4O3/c1-25-17(15(21)8-24-25)5-16-14-4-12(22)2-3-13(14)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)
InChIKeySNBRXNOQUSMUQE-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]-6-fluoro-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1ncc(Cl)c1CC1c2cc(F)ccc2C(=O)N1CC1CC2(CNC(=O)O2)C1.
What is the InChIKey of 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?
The InChIKey is SNBRXNOQUSMUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O3/c1-25-17(15(21)8-24-25)5-16-14-4-12(22)2-3-13(14)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]-6-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]-6-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]-6-fluoro-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one is sourced from PubChem (CID 176906706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).