1-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperidine-4-carbaldehyde

C19H21FN4O3 — CID 177144627

IUPAC1-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperidine-4-carbaldehyde
SMILESCn1nc(C2CCC(=O)NC2=O)c2cc(F)c(N3CCC(C=O)CC3)cc21
InChIInChI=1S/C19H21FN4O3/c1-23-15-9-16(24-6-4-11(10-25)5-7-24)14(20)8-13(15)18(22-23)12-2-3-17(26)21-19(12)27/h8-12H,2-7H2,1H3,(H,21,26,27)
InChIKeyXITDWHVYODUIQJ-UHFFFAOYSA-N
MW372.40 g/mol
LogP1.65
Rot. Bonds3

About 1-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperidine-4-carbaldehyde

1-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperidine-4-carbaldehyde (PubChem CID 177144627) has the molecular formula C19H21FN4O3 and a molecular weight of 372.40 g/mol. Its IUPAC name is 1-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperidine-4-carbaldehyde
PubChem CID177144627
Molecular FormulaC19H21FN4O3
Molecular Weight372.40 g/mol
Exact Mass372.16
IUPAC Name1-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperidine-4-carbaldehyde
SMILESCn1nc(C2CCC(=O)NC2=O)c2cc(F)c(N3CCC(C=O)CC3)cc21
InChIInChI=1S/C19H21FN4O3/c1-23-15-9-16(24-6-4-11(10-25)5-7-24)14(20)8-13(15)18(22-23)12-2-3-17(26)21-19(12)27/h8-12H,2-7H2,1H3,(H,21,26,27)
InChIKeyXITDWHVYODUIQJ-UHFFFAOYSA-N
XLogP1.65
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperidine-4-carbaldehyde?
The IUPAC name of 1-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperidine-4-carbaldehyde (CID 177144627) is 1-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperidine-4-carbaldehyde is Cn1nc(C2CCC(=O)NC2=O)c2cc(F)c(N3CCC(C=O)CC3)cc21.
What is the InChIKey of 1-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperidine-4-carbaldehyde?
The InChIKey is XITDWHVYODUIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O3/c1-23-15-9-16(24-6-4-11(10-25)5-7-24)14(20)8-13(15)18(22-23)12-2-3-17(26)21-19(12)27/h8-12H,2-7H2,1H3,(H,21,26,27).
What are the key properties of 1-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperidine-4-carbaldehyde?
1-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperidine-4-carbaldehyde has a molecular weight of 372.40 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperidine-4-carbaldehyde is sourced from PubChem (CID 177144627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).