3-carboxy-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide

C20H21N3O5 — CID 163156406

About 3-carboxy-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide

3-carboxy-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide (PubChem CID 163156406) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is 3-carboxy-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide.

Molecular Properties

• Compound Name: 3-carboxy-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide
• PubChem CID: 163156406
• Molecular Formula: C20H21N3O5
• Molecular Weight: 383.40 g/mol
• Exact Mass: 383.15
• IUPAC Name: 3-carboxy-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide
• SMILES: O=C(O)C1Cc2cc([NH+]([O-])O)ccc2N2CC3CC(Cn4c3cccc4=O)C12
• InChI: InChI=1S/C20H21N3O5/c24-18-3-1-2-16-12-6-13(10-21(16)18)19-15(20(25)26)8-11-7-14(23(27)28)4-5-17(11)22(19)9-12/h1-5,7,12-13,15,19,23,27H,6,8-10H2,(H,25,26)
• InChIKey: PGSMGYOHPLDUEN-UHFFFAOYSA-N
• XLogP: 0.50
• TPSA: 110.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.40
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-carboxy-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide?

The IUPAC name of 3-carboxy-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide (CID 163156406) is 3-carboxy-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide.

What is the SMILES notation for 3-carboxy-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide?

The canonical SMILES for 3-carboxy-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide is O=C(O)C1Cc2cc([NH+]([O-])O)ccc2N2CC3CC(Cn4c3cccc4=O)C12.

What is the InChIKey of 3-carboxy-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide?

The InChIKey is PGSMGYOHPLDUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c24-18-3-1-2-16-12-6-13(10-21(16)18)19-15(20(25)26)8-11-7-14(23(27)28)4-5-17(11)22(19)9-12/h1-5,7,12-13,15,19,23,27H,6,8-10H2,(H,25,26).

What are the key properties of 3-carboxy-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide?

3-carboxy-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide has a molecular weight of 383.40 g/mol, XLogP of 0.50, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-carboxy-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide is sourced from PubChem (CID 163156406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).