[(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-yl]-[4-fluoro-1-[(1-methyl-5-nitrosopyrazol-3-yl)methyl]piperidin-4-yl]methanone

C25H30F2N6O4 — CID 88923859

IUPAC[(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-yl]-[4-fluoro-1-[(1-methyl-5-nitrosopyrazol-3-yl)methyl]piperidin-4-yl]methanone
SMILESCO/N=C1\CC2(CCN(C(=O)C3(F)CCN(Cc4cc(N=O)n(C)n4)CC3)CC2)Oc2ccc(F)cc21
InChIInChI=1S/C25H30F2N6O4/c1-31-22(29-35)14-18(28-31)16-32-9-7-25(27,8-10-32)23(34)33-11-5-24(6-12-33)15-20(30-36-2)19-13-17(26)3-4-21(19)37-24/h3-4,13-14H,5-12,15-16H2,1-2H3/b30-20+
InChIKeyRGTZUPSNXGYZOC-TWKHWXDSSA-N
MW516.55 g/mol
LogP3.46
Rot. Bonds5

About [(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-yl]-[4-fluoro-1-[(1-methyl-5-nitrosopyrazol-3-yl)methyl]piperidin-4-yl]methanone

[(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-yl]-[4-fluoro-1-[(1-methyl-5-nitrosopyrazol-3-yl)methyl]piperidin-4-yl]methanone (PubChem CID 88923859) has the molecular formula C25H30F2N6O4 and a molecular weight of 516.55 g/mol. Its IUPAC name is [(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-yl]-[4-fluoro-1-[(1-methyl-5-nitrosopyrazol-3-yl)methyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name[(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-yl]-[4-fluoro-1-[(1-methyl-5-nitrosopyrazol-3-yl)methyl]piperidin-4-yl]methanone
PubChem CID88923859
Molecular FormulaC25H30F2N6O4
Molecular Weight516.55 g/mol
Exact Mass516.23
IUPAC Name[(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-yl]-[4-fluoro-1-[(1-methyl-5-nitrosopyrazol-3-yl)methyl]piperidin-4-yl]methanone
SMILESCO/N=C1\CC2(CCN(C(=O)C3(F)CCN(Cc4cc(N=O)n(C)n4)CC3)CC2)Oc2ccc(F)cc21
InChIInChI=1S/C25H30F2N6O4/c1-31-22(29-35)14-18(28-31)16-32-9-7-25(27,8-10-32)23(34)33-11-5-24(6-12-33)15-20(30-36-2)19-13-17(26)3-4-21(19)37-24/h3-4,13-14H,5-12,15-16H2,1-2H3/b30-20+
InChIKeyRGTZUPSNXGYZOC-TWKHWXDSSA-N
XLogP3.46
TPSA101.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.55
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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]-[4-fluoro-1-[(1-methyl-5-nitrosopyrazol-3-yl)methyl]piperidin-4-yl]methanone?
The IUPAC name of [(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-yl]-[4-fluoro-1-[(1-methyl-5-nitrosopyrazol-3-yl)methyl]piperidin-4-yl]methanone (CID 88923859) is [(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-yl]-[4-fluoro-1-[(1-methyl-5-nitrosopyrazol-3-yl)methyl]piperidin-4-yl]methanone.
What is the SMILES notation for [(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-yl]-[4-fluoro-1-[(1-methyl-5-nitrosopyrazol-3-yl)methyl]piperidin-4-yl]methanone?
The canonical SMILES for [(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-yl]-[4-fluoro-1-[(1-methyl-5-nitrosopyrazol-3-yl)methyl]piperidin-4-yl]methanone is CO/N=C1\CC2(CCN(C(=O)C3(F)CCN(Cc4cc(N=O)n(C)n4)CC3)CC2)Oc2ccc(F)cc21.
What is the InChIKey of [(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-yl]-[4-fluoro-1-[(1-methyl-5-nitrosopyrazol-3-yl)methyl]piperidin-4-yl]methanone?
The InChIKey is RGTZUPSNXGYZOC-TWKHWXDSSA-N. The full InChI is InChI=1S/C25H30F2N6O4/c1-31-22(29-35)14-18(28-31)16-32-9-7-25(27,8-10-32)23(34)33-11-5-24(6-12-33)15-20(30-36-2)19-13-17(26)3-4-21(19)37-24/h3-4,13-14H,5-12,15-16H2,1-2H3/b30-20+.
What are the key properties of [(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-yl]-[4-fluoro-1-[(1-methyl-5-nitrosopyrazol-3-yl)methyl]piperidin-4-yl]methanone?
[(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-yl]-[4-fluoro-1-[(1-methyl-5-nitrosopyrazol-3-yl)methyl]piperidin-4-yl]methanone has a molecular weight of 516.55 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-yl]-[4-fluoro-1-[(1-methyl-5-nitrosopyrazol-3-yl)methyl]piperidin-4-yl]methanone is sourced from PubChem (CID 88923859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).