[(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone

C25H30FN5O3 — CID 58334907

IUPAC[(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone
SMILESCO/N=C1\CC2(CCN(C(=O)C3CCN(Cc4ccnnc4)CC3)CC2)Oc2ccc(F)cc21
InChIInChI=1S/C25H30FN5O3/c1-33-29-22-15-25(34-23-3-2-20(26)14-21(22)23)7-12-31(13-8-25)24(32)19-5-10-30(11-6-19)17-18-4-9-27-28-16-18/h2-4,9,14,16,19H,5-8,10-13,15,17H2,1H3/b29-22+
InChIKeyVSHTYWFLZKCFQQ-QUPMIFSKSA-N
MW467.55 g/mol
LogP3.02
Rot. Bonds4

About [(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone

[(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone (PubChem CID 58334907) has the molecular formula C25H30FN5O3 and a molecular weight of 467.55 g/mol. Its IUPAC name is [(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone
PubChem CID58334907
Molecular FormulaC25H30FN5O3
Molecular Weight467.55 g/mol
Exact Mass467.23
IUPAC Name[(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone
SMILESCO/N=C1\CC2(CCN(C(=O)C3CCN(Cc4ccnnc4)CC3)CC2)Oc2ccc(F)cc21
InChIInChI=1S/C25H30FN5O3/c1-33-29-22-15-25(34-23-3-2-20(26)14-21(22)23)7-12-31(13-8-25)24(32)19-5-10-30(11-6-19)17-18-4-9-27-28-16-18/h2-4,9,14,16,19H,5-8,10-13,15,17H2,1H3/b29-22+
InChIKeyVSHTYWFLZKCFQQ-QUPMIFSKSA-N
XLogP3.02
TPSA80.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone?
The IUPAC name of [(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone (CID 58334907) is [(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone.
What is the SMILES notation for [(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone?
The canonical SMILES for [(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone is CO/N=C1\CC2(CCN(C(=O)C3CCN(Cc4ccnnc4)CC3)CC2)Oc2ccc(F)cc21.
What is the InChIKey of [(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone?
The InChIKey is VSHTYWFLZKCFQQ-QUPMIFSKSA-N. The full InChI is InChI=1S/C25H30FN5O3/c1-33-29-22-15-25(34-23-3-2-20(26)14-21(22)23)7-12-31(13-8-25)24(32)19-5-10-30(11-6-19)17-18-4-9-27-28-16-18/h2-4,9,14,16,19H,5-8,10-13,15,17H2,1H3/b29-22+.
What are the key properties of [(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone?
[(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone has a molecular weight of 467.55 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone is sourced from PubChem (CID 58334907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).