16-hydroxy-10-(trifluoromethyl)-18-thia-2,13-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,12(17),15-pentaen-14-one

C16H13F3N2O2S — CID 54676162

IUPAC16-hydroxy-10-(trifluoromethyl)-18-thia-2,13-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,12(17),15-pentaen-14-one
SMILESO=c1cc(O)c2sc3nc4c(c(C(F)(F)F)c3c2[nH]1)CCCCC4
InChIInChI=1S/C16H13F3N2O2S/c17-16(18,19)12-7-4-2-1-3-5-8(7)20-15-11(12)13-14(24-15)9(22)6-10(23)21-13/h6H,1-5H2,(H2,21,22,23)
InChIKeyZNURTZHVVDOQTA-UHFFFAOYSA-N
MW354.35 g/mol
LogP4.13
Rot. Bonds

About 16-hydroxy-10-(trifluoromethyl)-18-thia-2,13-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,12(17),15-pentaen-14-one

16-hydroxy-10-(trifluoromethyl)-18-thia-2,13-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,12(17),15-pentaen-14-one (PubChem CID 54676162) has the molecular formula C16H13F3N2O2S and a molecular weight of 354.35 g/mol. Its IUPAC name is 16-hydroxy-10-(trifluoromethyl)-18-thia-2,13-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,12(17),15-pentaen-14-one.

Molecular Properties

Compound Name16-hydroxy-10-(trifluoromethyl)-18-thia-2,13-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,12(17),15-pentaen-14-one
PubChem CID54676162
Molecular FormulaC16H13F3N2O2S
Molecular Weight354.35 g/mol
Exact Mass354.06
IUPAC Name16-hydroxy-10-(trifluoromethyl)-18-thia-2,13-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,12(17),15-pentaen-14-one
SMILESO=c1cc(O)c2sc3nc4c(c(C(F)(F)F)c3c2[nH]1)CCCCC4
InChIInChI=1S/C16H13F3N2O2S/c17-16(18,19)12-7-4-2-1-3-5-8(7)20-15-11(12)13-14(24-15)9(22)6-10(23)21-13/h6H,1-5H2,(H2,21,22,23)
InChIKeyZNURTZHVVDOQTA-UHFFFAOYSA-N
XLogP4.13
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 16-hydroxy-10-(trifluoromethyl)-18-thia-2,13-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,12(17),15-pentaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-hydroxy-10-(trifluoromethyl)-18-thia-2,13-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,12(17),15-pentaen-14-one?
The IUPAC name of 16-hydroxy-10-(trifluoromethyl)-18-thia-2,13-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,12(17),15-pentaen-14-one (CID 54676162) is 16-hydroxy-10-(trifluoromethyl)-18-thia-2,13-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,12(17),15-pentaen-14-one.
What is the SMILES notation for 16-hydroxy-10-(trifluoromethyl)-18-thia-2,13-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,12(17),15-pentaen-14-one?
The canonical SMILES for 16-hydroxy-10-(trifluoromethyl)-18-thia-2,13-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,12(17),15-pentaen-14-one is O=c1cc(O)c2sc3nc4c(c(C(F)(F)F)c3c2[nH]1)CCCCC4.
What is the InChIKey of 16-hydroxy-10-(trifluoromethyl)-18-thia-2,13-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,12(17),15-pentaen-14-one?
The InChIKey is ZNURTZHVVDOQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O2S/c17-16(18,19)12-7-4-2-1-3-5-8(7)20-15-11(12)13-14(24-15)9(22)6-10(23)21-13/h6H,1-5H2,(H2,21,22,23).
What are the key properties of 16-hydroxy-10-(trifluoromethyl)-18-thia-2,13-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,12(17),15-pentaen-14-one?
16-hydroxy-10-(trifluoromethyl)-18-thia-2,13-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,12(17),15-pentaen-14-one has a molecular weight of 354.35 g/mol, XLogP of 4.13, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-hydroxy-10-(trifluoromethyl)-18-thia-2,13-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,12(17),15-pentaen-14-one is sourced from PubChem (CID 54676162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).