N-methanimidoyl-N-methyl-2-[3-[3-[5-(6-oxa-1-azaspiro[3.3]heptan-1-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide

C28H30F3N5O3 — CID 164868967

About N-methanimidoyl-N-methyl-2-[3-[3-[5-(6-oxa-1-azaspiro[3.3]heptan-1-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide

N-methanimidoyl-N-methyl-2-[3-[3-[5-(6-oxa-1-azaspiro[3.3]heptan-1-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide (PubChem CID 164868967) has the molecular formula C28H30F3N5O3 and a molecular weight of 541.57 g/mol. Its IUPAC name is N-methanimidoyl-N-methyl-2-[3-[3-[5-(6-oxa-1-azaspiro[3.3]heptan-1-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide.

Molecular Properties

• Compound Name: N-methanimidoyl-N-methyl-2-[3-[3-[5-(6-oxa-1-azaspiro[3.3]heptan-1-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide
• PubChem CID: 164868967
• Molecular Formula: C28H30F3N5O3
• Molecular Weight: 541.57 g/mol
• Exact Mass: 541.23
• IUPAC Name: N-methanimidoyl-N-methyl-2-[3-[3-[5-(6-oxa-1-azaspiro[3.3]heptan-1-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide
• SMILES: [H]/N=C(/CC1(c2cccc(N3Cc4c(cc(CN5CCC56COC6)cc4C(F)(F)F)C3=O)c2)COC1)N(C)/C=N/[H]
• InChI: InChI=1S/C28H30F3N5O3/c1-34(17-32)24(33)10-26(13-38-14-26)19-3-2-4-20(9-19)36-12-22-21(25(36)37)7-18(8-23(22)28(29,30)31)11-35-6-5-27(35)15-39-16-27/h2-4,7-9,17,32-33H,5-6,10-16H2,1H3/b32-17+,33-24-
• InChIKey: WSIHPTOJCWHPGV-OGLCIWJHSA-N
• XLogP: 4.01
• TPSA: 92.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.57
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-methanimidoyl-N-methyl-2-[3-[3-[5-(6-oxa-1-azaspiro[3.3]heptan-1-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide?

The IUPAC name of N-methanimidoyl-N-methyl-2-[3-[3-[5-(6-oxa-1-azaspiro[3.3]heptan-1-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide (CID 164868967) is N-methanimidoyl-N-methyl-2-[3-[3-[5-(6-oxa-1-azaspiro[3.3]heptan-1-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide.

What is the SMILES notation for N-methanimidoyl-N-methyl-2-[3-[3-[5-(6-oxa-1-azaspiro[3.3]heptan-1-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide?

The canonical SMILES for N-methanimidoyl-N-methyl-2-[3-[3-[5-(6-oxa-1-azaspiro[3.3]heptan-1-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide is [H]/N=C(/CC1(c2cccc(N3Cc4c(cc(CN5CCC56COC6)cc4C(F)(F)F)C3=O)c2)COC1)N(C)/C=N/[H].

What is the InChIKey of N-methanimidoyl-N-methyl-2-[3-[3-[5-(6-oxa-1-azaspiro[3.3]heptan-1-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide?

The InChIKey is WSIHPTOJCWHPGV-OGLCIWJHSA-N. The full InChI is InChI=1S/C28H30F3N5O3/c1-34(17-32)24(33)10-26(13-38-14-26)19-3-2-4-20(9-19)36-12-22-21(25(36)37)7-18(8-23(22)28(29,30)31)11-35-6-5-27(35)15-39-16-27/h2-4,7-9,17,32-33H,5-6,10-16H2,1H3/b32-17+,33-24-.

What are the key properties of N-methanimidoyl-N-methyl-2-[3-[3-[5-(6-oxa-1-azaspiro[3.3]heptan-1-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide?

N-methanimidoyl-N-methyl-2-[3-[3-[5-(6-oxa-1-azaspiro[3.3]heptan-1-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide has a molecular weight of 541.57 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-methanimidoyl-N-methyl-2-[3-[3-[5-(6-oxa-1-azaspiro[3.3]heptan-1-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide is sourced from PubChem (CID 164868967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).