5-butyl-4'-(5-chloro-1-benzofuran-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one

C30H35ClN2O5 — CID 110064181

About 5-butyl-4'-(5-chloro-1-benzofuran-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one

5-butyl-4'-(5-chloro-1-benzofuran-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one (PubChem CID 110064181) has the molecular formula C30H35ClN2O5 and a molecular weight of 539.07 g/mol. Its IUPAC name is 5-butyl-4'-(5-chloro-1-benzofuran-2-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-butyl-4'-(5-chloro-1-benzofuran-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
• PubChem CID: 110064181
• Molecular Formula: C30H35ClN2O5
• Molecular Weight: 539.07 g/mol
• Exact Mass: 538.22
• IUPAC Name: 5-butyl-4'-(5-chloro-1-benzofuran-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
• SMILES: CCCCN1CCOc2ccccc2CCCCC2(CN(C(=O)c3cc4cc(Cl)ccc4o3)CCO2)C1=O
• InChI: InChI=1S/C30H35ClN2O5/c1-2-3-14-32-15-17-36-25-10-5-4-8-22(25)9-6-7-13-30(29(32)35)21-33(16-18-37-30)28(34)27-20-23-19-24(31)11-12-26(23)38-27/h4-5,8,10-12,19-20H,2-3,6-7,9,13-18,21H2,1H3
• InChIKey: FEQGPFLJUPNXSI-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 72.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.07
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-butyl-4'-(5-chloro-1-benzofuran-2-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-butyl-4'-(5-chloro-1-benzofuran-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one (CID 110064181) is 5-butyl-4'-(5-chloro-1-benzofuran-2-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-butyl-4'-(5-chloro-1-benzofuran-2-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-butyl-4'-(5-chloro-1-benzofuran-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one is CCCCN1CCOc2ccccc2CCCCC2(CN(C(=O)c3cc4cc(Cl)ccc4o3)CCO2)C1=O.

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

The InChIKey is FEQGPFLJUPNXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN2O5/c1-2-3-14-32-15-17-36-25-10-5-4-8-22(25)9-6-7-13-30(29(32)35)21-33(16-18-37-30)28(34)27-20-23-19-24(31)11-12-26(23)38-27/h4-5,8,10-12,19-20H,2-3,6-7,9,13-18,21H2,1H3.

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

5-butyl-4'-(5-chloro-1-benzofuran-2-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 539.07 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butyl-4'-(5-chloro-1-benzofuran-2-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 110064181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).