13-chloro-16-fluoro-5,7-dioxa-11-thia-14-azapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(20),2,4(8),9,12,14,16,18-octaene

C16H7ClFNO2S — CID 15737171

About 13-chloro-16-fluoro-5,7-dioxa-11-thia-14-azapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(20),2,4(8),9,12,14,16,18-octaene

13-chloro-16-fluoro-5,7-dioxa-11-thia-14-azapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(20),2,4(8),9,12,14,16,18-octaene (PubChem CID 15737171) has the molecular formula C16H7ClFNO2S and a molecular weight of 331.76 g/mol. Its IUPAC name is 13-chloro-16-fluoro-5,7-dioxa-11-thia-14-azapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(20),2,4(8),9,12,14,16,18-octaene.

Molecular Properties

• Compound Name: 13-chloro-16-fluoro-5,7-dioxa-11-thia-14-azapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(20),2,4(8),9,12,14,16,18-octaene
• PubChem CID: 15737171
• Molecular Formula: C16H7ClFNO2S
• Molecular Weight: 331.76 g/mol
• Exact Mass: 330.99
• IUPAC Name: 13-chloro-16-fluoro-5,7-dioxa-11-thia-14-azapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(20),2,4(8),9,12,14,16,18-octaene
• SMILES: Fc1cccc2c1nc(Cl)c1sc3cc4c(cc3c12)OCO4
• InChI: InChI=1S/C16H7ClFNO2S/c17-16-15-13(7-2-1-3-9(18)14(7)19-16)8-4-10-11(21-6-20-10)5-12(8)22-15/h1-5H,6H2
• InChIKey: IQZUMGLDOQXHLT-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 31.35 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	331.76
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-chloro-16-fluoro-5,7-dioxa-11-thia-14-azapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(20),2,4(8),9,12,14,16,18-octaene?

The IUPAC name of 13-chloro-16-fluoro-5,7-dioxa-11-thia-14-azapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(20),2,4(8),9,12,14,16,18-octaene (CID 15737171) is 13-chloro-16-fluoro-5,7-dioxa-11-thia-14-azapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(20),2,4(8),9,12,14,16,18-octaene.

What is the SMILES notation for 13-chloro-16-fluoro-5,7-dioxa-11-thia-14-azapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(20),2,4(8),9,12,14,16,18-octaene?

The canonical SMILES for 13-chloro-16-fluoro-5,7-dioxa-11-thia-14-azapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(20),2,4(8),9,12,14,16,18-octaene is Fc1cccc2c1nc(Cl)c1sc3cc4c(cc3c12)OCO4.

What is the InChIKey of 13-chloro-16-fluoro-5,7-dioxa-11-thia-14-azapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(20),2,4(8),9,12,14,16,18-octaene?

The InChIKey is IQZUMGLDOQXHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7ClFNO2S/c17-16-15-13(7-2-1-3-9(18)14(7)19-16)8-4-10-11(21-6-20-10)5-12(8)22-15/h1-5H,6H2.

What are the key properties of 13-chloro-16-fluoro-5,7-dioxa-11-thia-14-azapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(20),2,4(8),9,12,14,16,18-octaene?

13-chloro-16-fluoro-5,7-dioxa-11-thia-14-azapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(20),2,4(8),9,12,14,16,18-octaene has a molecular weight of 331.76 g/mol, XLogP of 5.12, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13-chloro-16-fluoro-5,7-dioxa-11-thia-14-azapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(20),2,4(8),9,12,14,16,18-octaene is sourced from PubChem (CID 15737171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).