[9-[[4-fluoro-3-[2-[(2-methylpropan-2-yl)oxy]ethenyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone

C28H38FN3O3S — CID 78079121

About [9-[[4-fluoro-3-[2-[(2-methylpropan-2-yl)oxy]ethenyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone

[9-[[4-fluoro-3-[2-[(2-methylpropan-2-yl)oxy]ethenyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone (PubChem CID 78079121) has the molecular formula C28H38FN3O3S and a molecular weight of 515.70 g/mol. Its IUPAC name is [9-[[4-fluoro-3-[2-[(2-methylpropan-2-yl)oxy]ethenyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone.

Molecular Properties

• Compound Name: [9-[[4-fluoro-3-[2-[(2-methylpropan-2-yl)oxy]ethenyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
• PubChem CID: 78079121
• Molecular Formula: C28H38FN3O3S
• Molecular Weight: 515.70 g/mol
• Exact Mass: 515.26
• IUPAC Name: [9-[[4-fluoro-3-[2-[(2-methylpropan-2-yl)oxy]ethenyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
• SMILES: CC(C)c1nc(C(=O)N2CCOC3(CCN(Cc4ccc(F)c(C=COC(C)(C)C)c4)CC3)C2)cs1
• InChI: InChI=1S/C28H38FN3O3S/c1-20(2)25-30-24(18-36-25)26(33)32-13-15-35-28(19-32)9-11-31(12-10-28)17-21-6-7-23(29)22(16-21)8-14-34-27(3,4)5/h6-8,14,16,18,20H,9-13,15,17,19H2,1-5H3
• InChIKey: NABWWFVUVRZTNN-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.70
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9-[[4-fluoro-3-[2-[(2-methylpropan-2-yl)oxy]ethenyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone?

The IUPAC name of [9-[[4-fluoro-3-[2-[(2-methylpropan-2-yl)oxy]ethenyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone (CID 78079121) is [9-[[4-fluoro-3-[2-[(2-methylpropan-2-yl)oxy]ethenyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone.

What is the SMILES notation for [9-[[4-fluoro-3-[2-[(2-methylpropan-2-yl)oxy]ethenyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone?

The canonical SMILES for [9-[[4-fluoro-3-[2-[(2-methylpropan-2-yl)oxy]ethenyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone is CC(C)c1nc(C(=O)N2CCOC3(CCN(Cc4ccc(F)c(C=COC(C)(C)C)c4)CC3)C2)cs1.

What is the InChIKey of [9-[[4-fluoro-3-[2-[(2-methylpropan-2-yl)oxy]ethenyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone?

The InChIKey is NABWWFVUVRZTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FN3O3S/c1-20(2)25-30-24(18-36-25)26(33)32-13-15-35-28(19-32)9-11-31(12-10-28)17-21-6-7-23(29)22(16-21)8-14-34-27(3,4)5/h6-8,14,16,18,20H,9-13,15,17,19H2,1-5H3.

What are the key properties of [9-[[4-fluoro-3-[2-[(2-methylpropan-2-yl)oxy]ethenyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone?

[9-[[4-fluoro-3-[2-[(2-methylpropan-2-yl)oxy]ethenyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone has a molecular weight of 515.70 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[[4-fluoro-3-[2-[(2-methylpropan-2-yl)oxy]ethenyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 78079121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).