5-[(3-fluoro-4-pyridinyl)methyl]-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide

C15H15FN4O3S — CID 162800099

IUPAC5-[(3-fluoro-4-pyridinyl)methyl]-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide
SMILESO=S1(=O)NC2CN(Cc3ccncc3F)CC2Oc2ncccc21
InChIInChI=1S/C15H15FN4O3S/c16-11-6-17-5-3-10(11)7-20-8-12-13(9-20)23-15-14(2-1-4-18-15)24(21,22)19-12/h1-6,12-13,19H,7-9H2
InChIKeyHZQWOMARIFSWLV-UHFFFAOYSA-N
MW350.38 g/mol
LogP0.54
Rot. Bonds2

About 5-[(3-fluoro-4-pyridinyl)methyl]-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide

5-[(3-fluoro-4-pyridinyl)methyl]-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide (PubChem CID 162800099) has the molecular formula C15H15FN4O3S and a molecular weight of 350.38 g/mol. Its IUPAC name is 5-[(3-fluoro-4-pyridinyl)methyl]-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide.

Molecular Properties

Compound Name5-[(3-fluoro-4-pyridinyl)methyl]-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide
PubChem CID162800099
Molecular FormulaC15H15FN4O3S
Molecular Weight350.38 g/mol
Exact Mass350.08
IUPAC Name5-[(3-fluoro-4-pyridinyl)methyl]-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide
SMILESO=S1(=O)NC2CN(Cc3ccncc3F)CC2Oc2ncccc21
InChIInChI=1S/C15H15FN4O3S/c16-11-6-17-5-3-10(11)7-20-8-12-13(9-20)23-15-14(2-1-4-18-15)24(21,22)19-12/h1-6,12-13,19H,7-9H2
InChIKeyHZQWOMARIFSWLV-UHFFFAOYSA-N
XLogP0.54
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluoro-4-pyridinyl)methyl]-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide?
The IUPAC name of 5-[(3-fluoro-4-pyridinyl)methyl]-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide (CID 162800099) is 5-[(3-fluoro-4-pyridinyl)methyl]-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide.
What is the SMILES notation for 5-[(3-fluoro-4-pyridinyl)methyl]-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide?
The canonical SMILES for 5-[(3-fluoro-4-pyridinyl)methyl]-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide is O=S1(=O)NC2CN(Cc3ccncc3F)CC2Oc2ncccc21.
What is the InChIKey of 5-[(3-fluoro-4-pyridinyl)methyl]-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide?
The InChIKey is HZQWOMARIFSWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4O3S/c16-11-6-17-5-3-10(11)7-20-8-12-13(9-20)23-15-14(2-1-4-18-15)24(21,22)19-12/h1-6,12-13,19H,7-9H2.
What are the key properties of 5-[(3-fluoro-4-pyridinyl)methyl]-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide?
5-[(3-fluoro-4-pyridinyl)methyl]-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide has a molecular weight of 350.38 g/mol, XLogP of 0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluoro-4-pyridinyl)methyl]-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide is sourced from PubChem (CID 162800099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).