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

C27H30ClN5O4 — CID 133068962

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

4'-[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one (PubChem CID 133068962) has the molecular formula C27H30ClN5O4 and a molecular weight of 524.02 g/mol. Its IUPAC name is 4'-[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one.

Molecular Properties

• Compound Name: 4'-[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
• PubChem CID: 133068962
• Molecular Formula: C27H30ClN5O4
• Molecular Weight: 524.02 g/mol
• Exact Mass: 523.20
• IUPAC Name: 4'-[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
• SMILES: Cc1c(C(=O)N2CCOC3(CCCCc4ccccc4OCCNC3=O)C2)nnn1-c1ccc(Cl)cc1
• InChI: InChI=1S/C27H30ClN5O4/c1-19-24(30-31-33(19)22-11-9-21(28)10-12-22)25(34)32-15-17-37-27(18-32)13-5-4-7-20-6-2-3-8-23(20)36-16-14-29-26(27)35/h2-3,6,8-12H,4-5,7,13-18H2,1H3,(H,29,35)
• InChIKey: SPEGHIZAKXMIOZ-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.02
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4'-[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one (CID 133068962) is 4'-[1-(4-chlorophenyl)-5-methyltriazole-4-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 4'-[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?

The canonical SMILES for 4'-[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one is Cc1c(C(=O)N2CCOC3(CCCCc4ccccc4OCCNC3=O)C2)nnn1-c1ccc(Cl)cc1.

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

The InChIKey is SPEGHIZAKXMIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O4/c1-19-24(30-31-33(19)22-11-9-21(28)10-12-22)25(34)32-15-17-37-27(18-32)13-5-4-7-20-6-2-3-8-23(20)36-16-14-29-26(27)35/h2-3,6,8-12H,4-5,7,13-18H2,1H3,(H,29,35).

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

4'-[1-(4-chlorophenyl)-5-methyltriazole-4-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 524.02 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4'-[1-(4-chlorophenyl)-5-methyltriazole-4-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 133068962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).