5-[[5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine

C22H24FN3O3 — CID 56743322

About 5-[[5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine

5-[[5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine (PubChem CID 56743322) has the molecular formula C22H24FN3O3 and a molecular weight of 397.45 g/mol. Its IUPAC name is 5-[[5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine.

Molecular Properties

• Compound Name: 5-[[5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
• PubChem CID: 56743322
• Molecular Formula: C22H24FN3O3
• Molecular Weight: 397.45 g/mol
• Exact Mass: 397.18
• IUPAC Name: 5-[[5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
• SMILES: COc1ccc(-c2[nH]ncc2CN2CCCOc3c(cccc3OC)C2)cc1F
• InChI: InChI=1S/C22H24FN3O3/c1-27-19-8-7-15(11-18(19)23)21-17(12-24-25-21)14-26-9-4-10-29-22-16(13-26)5-3-6-20(22)28-2/h3,5-8,11-12H,4,9-10,13-14H2,1-2H3,(H,24,25)
• InChIKey: TWAATSFKVGNKRR-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 59.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.45
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine?

The IUPAC name of 5-[[5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine (CID 56743322) is 5-[[5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine.

What is the SMILES notation for 5-[[5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine?

The canonical SMILES for 5-[[5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine is COc1ccc(-c2[nH]ncc2CN2CCCOc3c(cccc3OC)C2)cc1F.

What is the InChIKey of 5-[[5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine?

The InChIKey is TWAATSFKVGNKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3/c1-27-19-8-7-15(11-18(19)23)21-17(12-24-25-21)14-26-9-4-10-29-22-16(13-26)5-3-6-20(22)28-2/h3,5-8,11-12H,4,9-10,13-14H2,1-2H3,(H,24,25).

What are the key properties of 5-[[5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine?

5-[[5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine has a molecular weight of 397.45 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine is sourced from PubChem (CID 56743322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).