[6-fluoro-4-(methoxyamino)spiro[chromene-2,4'-piperidine]-1'-yl]-[1-fluoro-4-[(1-methyl-5-nitropyrazol-3-yl)methyl]cyclohexyl]methanone

C26H31F2N5O5 — CID 123803560

About [6-fluoro-4-(methoxyamino)spiro[chromene-2,4'-piperidine]-1'-yl]-[1-fluoro-4-[(1-methyl-5-nitropyrazol-3-yl)methyl]cyclohexyl]methanone

[6-fluoro-4-(methoxyamino)spiro[chromene-2,4'-piperidine]-1'-yl]-[1-fluoro-4-[(1-methyl-5-nitropyrazol-3-yl)methyl]cyclohexyl]methanone (PubChem CID 123803560) has the molecular formula C26H31F2N5O5 and a molecular weight of 531.56 g/mol. Its IUPAC name is [6-fluoro-4-(methoxyamino)spiro[chromene-2,4'-piperidine]-1'-yl]-[1-fluoro-4-[(1-methyl-5-nitropyrazol-3-yl)methyl]cyclohexyl]methanone.

Molecular Properties

• Compound Name: [6-fluoro-4-(methoxyamino)spiro[chromene-2,4'-piperidine]-1'-yl]-[1-fluoro-4-[(1-methyl-5-nitropyrazol-3-yl)methyl]cyclohexyl]methanone
• PubChem CID: 123803560
• Molecular Formula: C26H31F2N5O5
• Molecular Weight: 531.56 g/mol
• Exact Mass: 531.23
• IUPAC Name: [6-fluoro-4-(methoxyamino)spiro[chromene-2,4'-piperidine]-1'-yl]-[1-fluoro-4-[(1-methyl-5-nitropyrazol-3-yl)methyl]cyclohexyl]methanone
• SMILES: CONC1=CC2(CCN(C(=O)C3(F)CCC(Cc4cc([N+](=O)[O-])n(C)n4)CC3)CC2)Oc2ccc(F)cc21
• InChI: InChI=1S/C26H31F2N5O5/c1-31-23(33(35)36)15-19(29-31)13-17-5-7-26(28,8-6-17)24(34)32-11-9-25(10-12-32)16-21(30-37-2)20-14-18(27)3-4-22(20)38-25/h3-4,14-17,30H,5-13H2,1-2H3
• InChIKey: RSLOZJOZTMSTBB-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 111.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.56
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-fluoro-4-(methoxyamino)spiro[chromene-2,4'-piperidine]-1'-yl]-[1-fluoro-4-[(1-methyl-5-nitropyrazol-3-yl)methyl]cyclohexyl]methanone?

The IUPAC name of [6-fluoro-4-(methoxyamino)spiro[chromene-2,4'-piperidine]-1'-yl]-[1-fluoro-4-[(1-methyl-5-nitropyrazol-3-yl)methyl]cyclohexyl]methanone (CID 123803560) is [6-fluoro-4-(methoxyamino)spiro[chromene-2,4'-piperidine]-1'-yl]-[1-fluoro-4-[(1-methyl-5-nitropyrazol-3-yl)methyl]cyclohexyl]methanone.

What is the SMILES notation for [6-fluoro-4-(methoxyamino)spiro[chromene-2,4'-piperidine]-1'-yl]-[1-fluoro-4-[(1-methyl-5-nitropyrazol-3-yl)methyl]cyclohexyl]methanone?

The canonical SMILES for [6-fluoro-4-(methoxyamino)spiro[chromene-2,4'-piperidine]-1'-yl]-[1-fluoro-4-[(1-methyl-5-nitropyrazol-3-yl)methyl]cyclohexyl]methanone is CONC1=CC2(CCN(C(=O)C3(F)CCC(Cc4cc([N+](=O)[O-])n(C)n4)CC3)CC2)Oc2ccc(F)cc21.

What is the InChIKey of [6-fluoro-4-(methoxyamino)spiro[chromene-2,4'-piperidine]-1'-yl]-[1-fluoro-4-[(1-methyl-5-nitropyrazol-3-yl)methyl]cyclohexyl]methanone?

The InChIKey is RSLOZJOZTMSTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N5O5/c1-31-23(33(35)36)15-19(29-31)13-17-5-7-26(28,8-6-17)24(34)32-11-9-25(10-12-32)16-21(30-37-2)20-14-18(27)3-4-22(20)38-25/h3-4,14-17,30H,5-13H2,1-2H3.

What are the key properties of [6-fluoro-4-(methoxyamino)spiro[chromene-2,4'-piperidine]-1'-yl]-[1-fluoro-4-[(1-methyl-5-nitropyrazol-3-yl)methyl]cyclohexyl]methanone?

[6-fluoro-4-(methoxyamino)spiro[chromene-2,4'-piperidine]-1'-yl]-[1-fluoro-4-[(1-methyl-5-nitropyrazol-3-yl)methyl]cyclohexyl]methanone has a molecular weight of 531.56 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-fluoro-4-(methoxyamino)spiro[chromene-2,4'-piperidine]-1'-yl]-[1-fluoro-4-[(1-methyl-5-nitropyrazol-3-yl)methyl]cyclohexyl]methanone is sourced from PubChem (CID 123803560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).