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

C30H35FN4O4 — CID 133072341

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

5-ethyl-4'-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one (PubChem CID 133072341) has the molecular formula C30H35FN4O4 and a molecular weight of 534.63 g/mol. Its IUPAC name is 5-ethyl-4'-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one.

Molecular Properties

• Compound Name: 5-ethyl-4'-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
• PubChem CID: 133072341
• Molecular Formula: C30H35FN4O4
• Molecular Weight: 534.63 g/mol
• Exact Mass: 534.26
• IUPAC Name: 5-ethyl-4'-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
• SMILES: CCN1CCOc2ccccc2CCCCC2(CN(C(=O)c3cc(-c4ccc(F)cc4)n(C)n3)CCO2)C1=O
• InChI: InChI=1S/C30H35FN4O4/c1-3-34-16-18-38-27-10-5-4-8-23(27)9-6-7-15-30(29(34)37)21-35(17-19-39-30)28(36)25-20-26(33(2)32-25)22-11-13-24(31)14-12-22/h4-5,8,10-14,20H,3,6-7,9,15-19,21H2,1-2H3
• InChIKey: DWSYSXYTPNKIQZ-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 76.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.63
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-ethyl-4'-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one (CID 133072341) is 5-ethyl-4'-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one.

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

The canonical SMILES for 5-ethyl-4'-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one is CCN1CCOc2ccccc2CCCCC2(CN(C(=O)c3cc(-c4ccc(F)cc4)n(C)n3)CCO2)C1=O.

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

The InChIKey is DWSYSXYTPNKIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN4O4/c1-3-34-16-18-38-27-10-5-4-8-23(27)9-6-7-15-30(29(34)37)21-35(17-19-39-30)28(36)25-20-26(33(2)32-25)22-11-13-24(31)14-12-22/h4-5,8,10-14,20H,3,6-7,9,15-19,21H2,1-2H3.

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

5-ethyl-4'-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one has a molecular weight of 534.63 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-4'-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one is sourced from PubChem (CID 133072341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).