3-[(12-morpholin-4-yl-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)amino]propanoate

C21H18N3O5- — CID 7319681

About 3-[(12-morpholin-4-yl-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)amino]propanoate

3-[(12-morpholin-4-yl-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)amino]propanoate (PubChem CID 7319681) has the molecular formula C21H18N3O5- and a molecular weight of 392.39 g/mol. Its IUPAC name is 3-[(12-morpholin-4-yl-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)amino]propanoate.

Molecular Properties

• Compound Name: 3-[(12-morpholin-4-yl-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)amino]propanoate
• PubChem CID: 7319681
• Molecular Formula: C21H18N3O5-
• Molecular Weight: 392.39 g/mol
• Exact Mass: 392.13
• IUPAC Name: 3-[(12-morpholin-4-yl-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)amino]propanoate
• SMILES: O=C([O-])CCNc1cc(N2CCOCC2)c2noc3c2c1C(=O)c1ccccc1-3
• InChI: InChI=1S/C21H19N3O5/c25-16(26)5-6-22-14-11-15(24-7-9-28-10-8-24)19-18-17(14)20(27)12-3-1-2-4-13(12)21(18)29-23-19/h1-4,11,22H,5-10H2,(H,25,26)/p-1
• InChIKey: YKJZIYZDQFBULM-UHFFFAOYSA-M
• XLogP: 1.43
• TPSA: 107.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.39
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'quinone_B(5)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(12-morpholin-4-yl-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)amino]propanoate?

The IUPAC name of 3-[(12-morpholin-4-yl-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)amino]propanoate (CID 7319681) is 3-[(12-morpholin-4-yl-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)amino]propanoate.

What is the SMILES notation for 3-[(12-morpholin-4-yl-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)amino]propanoate?

The canonical SMILES for 3-[(12-morpholin-4-yl-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)amino]propanoate is O=C([O-])CCNc1cc(N2CCOCC2)c2noc3c2c1C(=O)c1ccccc1-3.

What is the InChIKey of 3-[(12-morpholin-4-yl-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)amino]propanoate?

The InChIKey is YKJZIYZDQFBULM-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H19N3O5/c25-16(26)5-6-22-14-11-15(24-7-9-28-10-8-24)19-18-17(14)20(27)12-3-1-2-4-13(12)21(18)29-23-19/h1-4,11,22H,5-10H2,(H,25,26)/p-1.

What are the key properties of 3-[(12-morpholin-4-yl-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)amino]propanoate?

3-[(12-morpholin-4-yl-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)amino]propanoate has a molecular weight of 392.39 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(12-morpholin-4-yl-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)amino]propanoate is sourced from PubChem (CID 7319681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).