4-fluoro-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene

C19H10FNS — CID 1217398

IUPAC4-fluoro-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
SMILESFc1cccc2sc3cnc4ccc5ccccc5c4c3c12
InChIInChI=1S/C19H10FNS/c20-13-6-3-7-15-18(13)19-16(22-15)10-21-14-9-8-11-4-1-2-5-12(11)17(14)19/h1-10H
InChIKeyNEHKMIDFCMJDSV-UHFFFAOYSA-N
MW303.36 g/mol
LogP5.89
Rot. Bonds

About 4-fluoro-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene

4-fluoro-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene (PubChem CID 1217398) has the molecular formula C19H10FNS and a molecular weight of 303.36 g/mol. Its IUPAC name is 4-fluoro-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene.

Molecular Properties

Compound Name4-fluoro-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
PubChem CID1217398
Molecular FormulaC19H10FNS
Molecular Weight303.36 g/mol
Exact Mass303.05
IUPAC Name4-fluoro-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
SMILESFc1cccc2sc3cnc4ccc5ccccc5c4c3c12
InChIInChI=1S/C19H10FNS/c20-13-6-3-7-15-18(13)19-16(22-15)10-21-14-9-8-11-4-1-2-5-12(11)17(14)19/h1-10H
InChIKeyNEHKMIDFCMJDSV-UHFFFAOYSA-N
XLogP5.89
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.36
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?
The IUPAC name of 4-fluoro-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene (CID 1217398) is 4-fluoro-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene.
What is the SMILES notation for 4-fluoro-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?
The canonical SMILES for 4-fluoro-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene is Fc1cccc2sc3cnc4ccc5ccccc5c4c3c12.
What is the InChIKey of 4-fluoro-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?
The InChIKey is NEHKMIDFCMJDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10FNS/c20-13-6-3-7-15-18(13)19-16(22-15)10-21-14-9-8-11-4-1-2-5-12(11)17(14)19/h1-10H.
What are the key properties of 4-fluoro-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?
4-fluoro-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene has a molecular weight of 303.36 g/mol, XLogP of 5.89, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene is sourced from PubChem (CID 1217398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).