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

C25H33F2N3O4 — CID 58334917

IUPAC[(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-yl]-[4-fluoro-1-[(3-methyloxetan-3-yl)methyl]piperidin-4-yl]methanone
SMILESCO/N=C1\CC2(CCN(C(=O)C3(F)CCN(CC4(C)COC4)CC3)CC2)Oc2ccc(F)cc21
InChIInChI=1S/C25H33F2N3O4/c1-23(16-33-17-23)15-29-9-7-25(27,8-10-29)22(31)30-11-5-24(6-12-30)14-20(28-32-2)19-13-18(26)3-4-21(19)34-24/h3-4,13H,5-12,14-17H2,1-2H3/b28-20+
InChIKeyAHXLIWIEINTUKM-VFCFBJKWSA-N
MW477.55 g/mol
LogP3.16
Rot. Bonds4

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

[(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-yl]-[4-fluoro-1-[(3-methyloxetan-3-yl)methyl]piperidin-4-yl]methanone (PubChem CID 58334917) has the molecular formula C25H33F2N3O4 and a molecular weight of 477.55 g/mol. Its IUPAC name is [(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-yl]-[4-fluoro-1-[(3-methyloxetan-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-[(3-methyloxetan-3-yl)methyl]piperidin-4-yl]methanone
PubChem CID58334917
Molecular FormulaC25H33F2N3O4
Molecular Weight477.55 g/mol
Exact Mass477.24
IUPAC Name[(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-yl]-[4-fluoro-1-[(3-methyloxetan-3-yl)methyl]piperidin-4-yl]methanone
SMILESCO/N=C1\CC2(CCN(C(=O)C3(F)CCN(CC4(C)COC4)CC3)CC2)Oc2ccc(F)cc21
InChIInChI=1S/C25H33F2N3O4/c1-23(16-33-17-23)15-29-9-7-25(27,8-10-29)22(31)30-11-5-24(6-12-30)14-20(28-32-2)19-13-18(26)3-4-21(19)34-24/h3-4,13H,5-12,14-17H2,1-2H3/b28-20+
InChIKeyAHXLIWIEINTUKM-VFCFBJKWSA-N
XLogP3.16
TPSA63.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(3-methyloxetan-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-[(3-methyloxetan-3-yl)methyl]piperidin-4-yl]methanone (CID 58334917) is [(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-yl]-[4-fluoro-1-[(3-methyloxetan-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-[(3-methyloxetan-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-[(3-methyloxetan-3-yl)methyl]piperidin-4-yl]methanone is CO/N=C1\CC2(CCN(C(=O)C3(F)CCN(CC4(C)COC4)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-[(3-methyloxetan-3-yl)methyl]piperidin-4-yl]methanone?
The InChIKey is AHXLIWIEINTUKM-VFCFBJKWSA-N. The full InChI is InChI=1S/C25H33F2N3O4/c1-23(16-33-17-23)15-29-9-7-25(27,8-10-29)22(31)30-11-5-24(6-12-30)14-20(28-32-2)19-13-18(26)3-4-21(19)34-24/h3-4,13H,5-12,14-17H2,1-2H3/b28-20+.
What are the key properties of [(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-yl]-[4-fluoro-1-[(3-methyloxetan-3-yl)methyl]piperidin-4-yl]methanone?
[(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-yl]-[4-fluoro-1-[(3-methyloxetan-3-yl)methyl]piperidin-4-yl]methanone has a molecular weight of 477.55 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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-[(3-methyloxetan-3-yl)methyl]piperidin-4-yl]methanone is sourced from PubChem (CID 58334917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).