(3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one

C26H26FN3O2 — CID 58096030

About (3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one

(3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one (PubChem CID 58096030) has the molecular formula C26H26FN3O2 and a molecular weight of 431.51 g/mol. Its IUPAC name is (3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one.

Molecular Properties

• Compound Name: (3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one
• PubChem CID: 58096030
• Molecular Formula: C26H26FN3O2
• Molecular Weight: 431.51 g/mol
• Exact Mass: 431.20
• IUPAC Name: (3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one
• SMILES: Cc1ccc(-c2cc(C(=O)C[C@H](C)C3=NN=CC3)cc(C3=NOC4(CCC4)C3)c2)c(F)c1
• InChI: InChI=1S/C26H26FN3O2/c1-16-4-5-21(22(27)10-16)18-12-19(24-15-26(32-30-24)7-3-8-26)14-20(13-18)25(31)11-17(2)23-6-9-28-29-23/h4-5,9-10,12-14,17H,3,6-8,11,15H2,1-2H3/t17-/m0/s1
• InChIKey: GTGWFAPLIHLDAL-KRWDZBQOSA-N
• XLogP: 5.89
• TPSA: 63.38 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.51
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one?

The IUPAC name of (3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one (CID 58096030) is (3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one.

What is the SMILES notation for (3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one?

The canonical SMILES for (3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one is Cc1ccc(-c2cc(C(=O)C[C@H](C)C3=NN=CC3)cc(C3=NOC4(CCC4)C3)c2)c(F)c1.

What is the InChIKey of (3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one?

The InChIKey is GTGWFAPLIHLDAL-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H26FN3O2/c1-16-4-5-21(22(27)10-16)18-12-19(24-15-26(32-30-24)7-3-8-26)14-20(13-18)25(31)11-17(2)23-6-9-28-29-23/h4-5,9-10,12-14,17H,3,6-8,11,15H2,1-2H3/t17-/m0/s1.

What are the key properties of (3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one?

(3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one has a molecular weight of 431.51 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one is sourced from PubChem (CID 58096030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).