16-fluoro-2λ4-thia-10-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene 2-oxide

C19H10FNOS — CID 165170212

IUPAC16-fluoro-2λ4-thia-10-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene 2-oxide
SMILESO=S1c2ccccc2-c2nccc3c2c1cc1ccc(F)cc13
InChIInChI=1S/C19H10FNOS/c20-12-6-5-11-9-17-18-13(15(11)10-12)7-8-21-19(18)14-3-1-2-4-16(14)23(17)22/h1-10H
InChIKeyIDLAQHGEZHYCFR-UHFFFAOYSA-N
MW319.36 g/mol
LogP4.67
Rot. Bonds

About 16-fluoro-2λ4-thia-10-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene 2-oxide

16-fluoro-2λ4-thia-10-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene 2-oxide (PubChem CID 165170212) has the molecular formula C19H10FNOS and a molecular weight of 319.36 g/mol. Its IUPAC name is 16-fluoro-2λ4-thia-10-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene 2-oxide.

Molecular Properties

Compound Name16-fluoro-2λ4-thia-10-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene 2-oxide
PubChem CID165170212
Molecular FormulaC19H10FNOS
Molecular Weight319.36 g/mol
Exact Mass319.05
IUPAC Name16-fluoro-2λ4-thia-10-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene 2-oxide
SMILESO=S1c2ccccc2-c2nccc3c2c1cc1ccc(F)cc13
InChIInChI=1S/C19H10FNOS/c20-12-6-5-11-9-17-18-13(15(11)10-12)7-8-21-19(18)14-3-1-2-4-16(14)23(17)22/h1-10H
InChIKeyIDLAQHGEZHYCFR-UHFFFAOYSA-N
XLogP4.67
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 16-fluoro-2λ4-thia-10-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene 2-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-fluoro-2λ4-thia-10-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene 2-oxide?
The IUPAC name of 16-fluoro-2λ4-thia-10-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene 2-oxide (CID 165170212) is 16-fluoro-2λ4-thia-10-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene 2-oxide.
What is the SMILES notation for 16-fluoro-2λ4-thia-10-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene 2-oxide?
The canonical SMILES for 16-fluoro-2λ4-thia-10-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene 2-oxide is O=S1c2ccccc2-c2nccc3c2c1cc1ccc(F)cc13.
What is the InChIKey of 16-fluoro-2λ4-thia-10-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene 2-oxide?
The InChIKey is IDLAQHGEZHYCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10FNOS/c20-12-6-5-11-9-17-18-13(15(11)10-12)7-8-21-19(18)14-3-1-2-4-16(14)23(17)22/h1-10H.
What are the key properties of 16-fluoro-2λ4-thia-10-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene 2-oxide?
16-fluoro-2λ4-thia-10-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene 2-oxide has a molecular weight of 319.36 g/mol, XLogP of 4.67, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-fluoro-2λ4-thia-10-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene 2-oxide is sourced from PubChem (CID 165170212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).