(10S,11R)-10-azido-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17,19,21-decaen-11-ol

C21H14N4O — CID 11724683

About (10S,11R)-10-azido-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17,19,21-decaen-11-ol

(10S,11R)-10-azido-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17,19,21-decaen-11-ol (PubChem CID 11724683) has the molecular formula C21H14N4O and a molecular weight of 338.37 g/mol. Its IUPAC name is (10S,11R)-10-azido-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17,19,21-decaen-11-ol.

Molecular Properties

• Compound Name: (10S,11R)-10-azido-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17,19,21-decaen-11-ol
• PubChem CID: 11724683
• Molecular Formula: C21H14N4O
• Molecular Weight: 338.37 g/mol
• Exact Mass: 338.12
• IUPAC Name: (10S,11R)-10-azido-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17,19,21-decaen-11-ol
• SMILES: [N-]=[N+]=N[C@H]1c2ccccc2-c2cc3c(ccc4ccccc43)nc2[C@@H]1O
• InChI: InChI=1S/C21H14N4O/c22-25-24-20-15-8-4-3-7-14(15)17-11-16-13-6-2-1-5-12(13)9-10-18(16)23-19(17)21(20)26/h1-11,20-21,26H/t20-,21-/m0/s1
• InChIKey: LZGIUGAYFQKUGT-SFTDATJTSA-N
• XLogP: 5.45
• TPSA: 81.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	338.37
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10S,11R)-10-azido-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17,19,21-decaen-11-ol?

The IUPAC name of (10S,11R)-10-azido-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17,19,21-decaen-11-ol (CID 11724683) is (10S,11R)-10-azido-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17,19,21-decaen-11-ol.

What is the SMILES notation for (10S,11R)-10-azido-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17,19,21-decaen-11-ol?

The canonical SMILES for (10S,11R)-10-azido-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17,19,21-decaen-11-ol is [N-]=[N+]=N[C@H]1c2ccccc2-c2cc3c(ccc4ccccc43)nc2[C@@H]1O.

What is the InChIKey of (10S,11R)-10-azido-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17,19,21-decaen-11-ol?

The InChIKey is LZGIUGAYFQKUGT-SFTDATJTSA-N. The full InChI is InChI=1S/C21H14N4O/c22-25-24-20-15-8-4-3-7-14(15)17-11-16-13-6-2-1-5-12(13)9-10-18(16)23-19(17)21(20)26/h1-11,20-21,26H/t20-,21-/m0/s1.

What are the key properties of (10S,11R)-10-azido-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17,19,21-decaen-11-ol?

(10S,11R)-10-azido-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17,19,21-decaen-11-ol has a molecular weight of 338.37 g/mol, XLogP of 5.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,11R)-10-azido-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17,19,21-decaen-11-ol is sourced from PubChem (CID 11724683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).