6-[5-fluoro-6-[1-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]ethyl]pyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane

C27H30FN3O2 — CID 176626360

About 6-[5-fluoro-6-[1-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]ethyl]pyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane

6-[5-fluoro-6-[1-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]ethyl]pyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane (PubChem CID 176626360) has the molecular formula C27H30FN3O2 and a molecular weight of 447.55 g/mol. Its IUPAC name is 6-[5-fluoro-6-[1-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]ethyl]pyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane.

Molecular Properties

• Compound Name: 6-[5-fluoro-6-[1-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]ethyl]pyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane
• PubChem CID: 176626360
• Molecular Formula: C27H30FN3O2
• Molecular Weight: 447.55 g/mol
• Exact Mass: 447.23
• IUPAC Name: 6-[5-fluoro-6-[1-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]ethyl]pyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane
• SMILES: Cc1ccc(C(C)(C)c2ccc(OC(C)c3ncnc(N4CC5(COC5)C4)c3F)cc2)cc1
• InChI: InChI=1S/C27H30FN3O2/c1-18-5-7-20(8-6-18)26(3,4)21-9-11-22(12-10-21)33-19(2)24-23(28)25(30-17-29-24)31-13-27(14-31)15-32-16-27/h5-12,17,19H,13-16H2,1-4H3
• InChIKey: QJESFEOISATSDS-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 47.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.55
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[5-fluoro-6-[1-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]ethyl]pyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane?

The IUPAC name of 6-[5-fluoro-6-[1-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]ethyl]pyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane (CID 176626360) is 6-[5-fluoro-6-[1-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]ethyl]pyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane.

What is the SMILES notation for 6-[5-fluoro-6-[1-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]ethyl]pyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane?

The canonical SMILES for 6-[5-fluoro-6-[1-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]ethyl]pyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane is Cc1ccc(C(C)(C)c2ccc(OC(C)c3ncnc(N4CC5(COC5)C4)c3F)cc2)cc1.

What is the InChIKey of 6-[5-fluoro-6-[1-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]ethyl]pyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane?

The InChIKey is QJESFEOISATSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O2/c1-18-5-7-20(8-6-18)26(3,4)21-9-11-22(12-10-21)33-19(2)24-23(28)25(30-17-29-24)31-13-27(14-31)15-32-16-27/h5-12,17,19H,13-16H2,1-4H3.

What are the key properties of 6-[5-fluoro-6-[1-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]ethyl]pyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane?

6-[5-fluoro-6-[1-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]ethyl]pyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane has a molecular weight of 447.55 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-fluoro-6-[1-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]ethyl]pyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane is sourced from PubChem (CID 176626360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).