methyl 12-fluoro-9-methyl-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate

C14H13FN2O2S — CID 137384647

IUPACmethyl 12-fluoro-9-methyl-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate
SMILESCOC(=O)c1cc2c(s1)-c1ncc(F)cc1N(C)CC2
InChIInChI=1S/C14H13FN2O2S/c1-17-4-3-8-5-11(14(18)19-2)20-13(8)12-10(17)6-9(15)7-16-12/h5-7H,3-4H2,1-2H3
InChIKeyDCUZCKYSJUTJNW-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.73
Rot. Bonds1

About methyl 12-fluoro-9-methyl-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate

methyl 12-fluoro-9-methyl-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate (PubChem CID 137384647) has the molecular formula C14H13FN2O2S and a molecular weight of 292.34 g/mol. Its IUPAC name is methyl 12-fluoro-9-methyl-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate.

Molecular Properties

Compound Namemethyl 12-fluoro-9-methyl-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate
PubChem CID137384647
Molecular FormulaC14H13FN2O2S
Molecular Weight292.34 g/mol
Exact Mass292.07
IUPAC Namemethyl 12-fluoro-9-methyl-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate
SMILESCOC(=O)c1cc2c(s1)-c1ncc(F)cc1N(C)CC2
InChIInChI=1S/C14H13FN2O2S/c1-17-4-3-8-5-11(14(18)19-2)20-13(8)12-10(17)6-9(15)7-16-12/h5-7H,3-4H2,1-2H3
InChIKeyDCUZCKYSJUTJNW-UHFFFAOYSA-N
XLogP2.73
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 12-fluoro-9-methyl-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate?
The IUPAC name of methyl 12-fluoro-9-methyl-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate (CID 137384647) is methyl 12-fluoro-9-methyl-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate.
What is the SMILES notation for methyl 12-fluoro-9-methyl-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate?
The canonical SMILES for methyl 12-fluoro-9-methyl-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate is COC(=O)c1cc2c(s1)-c1ncc(F)cc1N(C)CC2.
What is the InChIKey of methyl 12-fluoro-9-methyl-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate?
The InChIKey is DCUZCKYSJUTJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O2S/c1-17-4-3-8-5-11(14(18)19-2)20-13(8)12-10(17)6-9(15)7-16-12/h5-7H,3-4H2,1-2H3.
What are the key properties of methyl 12-fluoro-9-methyl-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate?
methyl 12-fluoro-9-methyl-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate has a molecular weight of 292.34 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 12-fluoro-9-methyl-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate is sourced from PubChem (CID 137384647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).