4'-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one

C31H37FN4O4 — CID 133070232

About 4'-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one

4'-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one (PubChem CID 133070232) has the molecular formula C31H37FN4O4 and a molecular weight of 548.66 g/mol. Its IUPAC name is 4'-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one.

Molecular Properties

• Compound Name: 4'-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
• PubChem CID: 133070232
• Molecular Formula: C31H37FN4O4
• Molecular Weight: 548.66 g/mol
• Exact Mass: 548.28
• IUPAC Name: 4'-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
• SMILES: CC(C)N1CCOc2ccccc2CCCCC2(CN(C(=O)c3cc(-c4ccc(F)cc4)n(C)n3)CCO2)C1=O
• InChI: InChI=1S/C31H37FN4O4/c1-22(2)36-17-18-39-28-10-5-4-8-24(28)9-6-7-15-31(30(36)38)21-35(16-19-40-31)29(37)26-20-27(34(3)33-26)23-11-13-25(32)14-12-23/h4-5,8,10-14,20,22H,6-7,9,15-19,21H2,1-3H3
• InChIKey: XGDBOFWDGRUYLY-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 76.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.66
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4'-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?

The IUPAC name of 4'-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one (CID 133070232) is 4'-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one.

What is the SMILES notation for 4'-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?

The canonical SMILES for 4'-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one is CC(C)N1CCOc2ccccc2CCCCC2(CN(C(=O)c3cc(-c4ccc(F)cc4)n(C)n3)CCO2)C1=O.

What is the InChIKey of 4'-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?

The InChIKey is XGDBOFWDGRUYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN4O4/c1-22(2)36-17-18-39-28-10-5-4-8-24(28)9-6-7-15-31(30(36)38)21-35(16-19-40-31)29(37)26-20-27(34(3)33-26)23-11-13-25(32)14-12-23/h4-5,8,10-14,20,22H,6-7,9,15-19,21H2,1-3H3.

What are the key properties of 4'-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?

4'-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one has a molecular weight of 548.66 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4'-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one is sourced from PubChem (CID 133070232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).