4-[4-[4-fluoro-2-methyl-5-[[(2R,3S,4S)-3-methyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]phenoxy]-2-methylbutan-2-ol

C29H32FNO3 — CID 122414218

About 4-[4-[4-fluoro-2-methyl-5-[[(2R,3S,4S)-3-methyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]phenoxy]-2-methylbutan-2-ol

4-[4-[4-fluoro-2-methyl-5-[[(2R,3S,4S)-3-methyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]phenoxy]-2-methylbutan-2-ol (PubChem CID 122414218) has the molecular formula C29H32FNO3 and a molecular weight of 461.58 g/mol. Its IUPAC name is 4-[4-[4-fluoro-2-methyl-5-[[(2R,3S,4S)-3-methyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]phenoxy]-2-methylbutan-2-ol.

Molecular Properties

• Compound Name: 4-[4-[4-fluoro-2-methyl-5-[[(2R,3S,4S)-3-methyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]phenoxy]-2-methylbutan-2-ol
• PubChem CID: 122414218
• Molecular Formula: C29H32FNO3
• Molecular Weight: 461.58 g/mol
• Exact Mass: 461.24
• IUPAC Name: 4-[4-[4-fluoro-2-methyl-5-[[(2R,3S,4S)-3-methyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]phenoxy]-2-methylbutan-2-ol
• SMILES: Cc1cc(F)c(COc2cc3c(cn2)[C@@H]2[C@@H](C)[C@@H]2C3)cc1-c1ccc(OCCC(C)(C)O)cc1
• InChI: InChI=1S/C29H32FNO3/c1-17-11-26(30)21(16-34-27-14-20-12-24-18(2)28(24)25(20)15-31-27)13-23(17)19-5-7-22(8-6-19)33-10-9-29(3,4)32/h5-8,11,13-15,18,24,28,32H,9-10,12,16H2,1-4H3/t18-,24-,28+/m0/s1
• InChIKey: MDWNYBKNZJVFII-VATSPWTOSA-N
• XLogP: 6.22
• TPSA: 51.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.58
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-fluoro-2-methyl-5-[[(2R,3S,4S)-3-methyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]phenoxy]-2-methylbutan-2-ol?

The IUPAC name of 4-[4-[4-fluoro-2-methyl-5-[[(2R,3S,4S)-3-methyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]phenoxy]-2-methylbutan-2-ol (CID 122414218) is 4-[4-[4-fluoro-2-methyl-5-[[(2R,3S,4S)-3-methyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]phenoxy]-2-methylbutan-2-ol.

What is the SMILES notation for 4-[4-[4-fluoro-2-methyl-5-[[(2R,3S,4S)-3-methyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]phenoxy]-2-methylbutan-2-ol?

The canonical SMILES for 4-[4-[4-fluoro-2-methyl-5-[[(2R,3S,4S)-3-methyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]phenoxy]-2-methylbutan-2-ol is Cc1cc(F)c(COc2cc3c(cn2)[C@@H]2[C@@H](C)[C@@H]2C3)cc1-c1ccc(OCCC(C)(C)O)cc1.

What is the InChIKey of 4-[4-[4-fluoro-2-methyl-5-[[(2R,3S,4S)-3-methyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]phenoxy]-2-methylbutan-2-ol?

The InChIKey is MDWNYBKNZJVFII-VATSPWTOSA-N. The full InChI is InChI=1S/C29H32FNO3/c1-17-11-26(30)21(16-34-27-14-20-12-24-18(2)28(24)25(20)15-31-27)13-23(17)19-5-7-22(8-6-19)33-10-9-29(3,4)32/h5-8,11,13-15,18,24,28,32H,9-10,12,16H2,1-4H3/t18-,24-,28+/m0/s1.

What are the key properties of 4-[4-[4-fluoro-2-methyl-5-[[(2R,3S,4S)-3-methyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]phenoxy]-2-methylbutan-2-ol?

4-[4-[4-fluoro-2-methyl-5-[[(2R,3S,4S)-3-methyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]phenoxy]-2-methylbutan-2-ol has a molecular weight of 461.58 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-fluoro-2-methyl-5-[[(2R,3S,4S)-3-methyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]phenoxy]-2-methylbutan-2-ol is sourced from PubChem (CID 122414218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).