(1S,18S)-17-azido-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-ol

C16H16N4O3 — CID 72548175

About (1S,18S)-17-azido-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-ol

(1S,18S)-17-azido-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-ol (PubChem CID 72548175) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is (1S,18S)-17-azido-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-ol.

Molecular Properties

• Compound Name: (1S,18S)-17-azido-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-ol
• PubChem CID: 72548175
• Molecular Formula: C16H16N4O3
• Molecular Weight: 312.33 g/mol
• Exact Mass: 312.12
• IUPAC Name: (1S,18S)-17-azido-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-ol
• SMILES: [N-]=[N+]=NC1C=C2CCN3Cc4cc5c(cc4[C@@H](C23)[C@@H]1O)OCO5
• InChI: InChI=1S/C16H16N4O3/c17-19-18-11-3-8-1-2-20-6-9-4-12-13(23-7-22-12)5-10(9)14(15(8)20)16(11)21/h3-5,11,14-16,21H,1-2,6-7H2/t11?,14-,15?,16+/m0/s1
• InChIKey: WKDVSXLCJIXLAK-ARDLPCMISA-N
• XLogP: 2.07
• TPSA: 90.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	312.33
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,18S)-17-azido-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-ol?

The IUPAC name of (1S,18S)-17-azido-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-ol (CID 72548175) is (1S,18S)-17-azido-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-ol.

What is the SMILES notation for (1S,18S)-17-azido-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-ol?

The canonical SMILES for (1S,18S)-17-azido-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-ol is [N-]=[N+]=NC1C=C2CCN3Cc4cc5c(cc4[C@@H](C23)[C@@H]1O)OCO5.

What is the InChIKey of (1S,18S)-17-azido-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-ol?

The InChIKey is WKDVSXLCJIXLAK-ARDLPCMISA-N. The full InChI is InChI=1S/C16H16N4O3/c17-19-18-11-3-8-1-2-20-6-9-4-12-13(23-7-22-12)5-10(9)14(15(8)20)16(11)21/h3-5,11,14-16,21H,1-2,6-7H2/t11?,14-,15?,16+/m0/s1.

What are the key properties of (1S,18S)-17-azido-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-ol?

(1S,18S)-17-azido-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-ol has a molecular weight of 312.33 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,18S)-17-azido-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-ol is sourced from PubChem (CID 72548175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).