methyl 4-(2-fluoro-3-pyridinyl)-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-13-carboxylate

C18H13FN2O3S — CID 150644494

IUPACmethyl 4-(2-fluoro-3-pyridinyl)-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-13-carboxylate
SMILESCOC(=O)c1ccc2c(n1)-c1sc(-c3cccnc3F)cc1CCO2
InChIInChI=1S/C18H13FN2O3S/c1-23-18(22)12-4-5-13-15(21-12)16-10(6-8-24-13)9-14(25-16)11-3-2-7-20-17(11)19/h2-5,7,9H,6,8H2,1H3
InChIKeyJAOWJENRGOLXON-UHFFFAOYSA-N
MW356.38 g/mol
LogP3.73
Rot. Bonds2

About methyl 4-(2-fluoro-3-pyridinyl)-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-13-carboxylate

methyl 4-(2-fluoro-3-pyridinyl)-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-13-carboxylate (PubChem CID 150644494) has the molecular formula C18H13FN2O3S and a molecular weight of 356.38 g/mol. Its IUPAC name is methyl 4-(2-fluoro-3-pyridinyl)-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-13-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-fluoro-3-pyridinyl)-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-13-carboxylate
PubChem CID150644494
Molecular FormulaC18H13FN2O3S
Molecular Weight356.38 g/mol
Exact Mass356.06
IUPAC Namemethyl 4-(2-fluoro-3-pyridinyl)-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-13-carboxylate
SMILESCOC(=O)c1ccc2c(n1)-c1sc(-c3cccnc3F)cc1CCO2
InChIInChI=1S/C18H13FN2O3S/c1-23-18(22)12-4-5-13-15(21-12)16-10(6-8-24-13)9-14(25-16)11-3-2-7-20-17(11)19/h2-5,7,9H,6,8H2,1H3
InChIKeyJAOWJENRGOLXON-UHFFFAOYSA-N
XLogP3.73
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-(2-fluoro-3-pyridinyl)-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-13-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-fluoro-3-pyridinyl)-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-13-carboxylate?
The IUPAC name of methyl 4-(2-fluoro-3-pyridinyl)-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-13-carboxylate (CID 150644494) is methyl 4-(2-fluoro-3-pyridinyl)-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-13-carboxylate.
What is the SMILES notation for methyl 4-(2-fluoro-3-pyridinyl)-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-13-carboxylate?
The canonical SMILES for methyl 4-(2-fluoro-3-pyridinyl)-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-13-carboxylate is COC(=O)c1ccc2c(n1)-c1sc(-c3cccnc3F)cc1CCO2.
What is the InChIKey of methyl 4-(2-fluoro-3-pyridinyl)-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-13-carboxylate?
The InChIKey is JAOWJENRGOLXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O3S/c1-23-18(22)12-4-5-13-15(21-12)16-10(6-8-24-13)9-14(25-16)11-3-2-7-20-17(11)19/h2-5,7,9H,6,8H2,1H3.
What are the key properties of methyl 4-(2-fluoro-3-pyridinyl)-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-13-carboxylate?
methyl 4-(2-fluoro-3-pyridinyl)-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-13-carboxylate has a molecular weight of 356.38 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-fluoro-3-pyridinyl)-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-13-carboxylate is sourced from PubChem (CID 150644494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).