14-hydroxy-9-(trifluoromethyl)-12-thia-10,17-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14-pentaen-16-one

C16H13F3N2O2S — CID 54684465

IUPAC14-hydroxy-9-(trifluoromethyl)-12-thia-10,17-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14-pentaen-16-one
SMILESO=c1cc(O)c2sc3nc(C(F)(F)F)c4c(c3c2[nH]1)CCCCC4
InChIInChI=1S/C16H13F3N2O2S/c17-16(18,19)14-8-5-3-1-2-4-7(8)11-12-13(24-15(11)21-14)9(22)6-10(23)20-12/h6H,1-5H2,(H2,20,22,23)
InChIKeyBKSMOTMNWVIWPR-UHFFFAOYSA-N
MW354.35 g/mol
LogP4.13
Rot. Bonds

About 14-hydroxy-9-(trifluoromethyl)-12-thia-10,17-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14-pentaen-16-one

14-hydroxy-9-(trifluoromethyl)-12-thia-10,17-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14-pentaen-16-one (PubChem CID 54684465) has the molecular formula C16H13F3N2O2S and a molecular weight of 354.35 g/mol. Its IUPAC name is 14-hydroxy-9-(trifluoromethyl)-12-thia-10,17-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14-pentaen-16-one.

Molecular Properties

Compound Name14-hydroxy-9-(trifluoromethyl)-12-thia-10,17-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14-pentaen-16-one
PubChem CID54684465
Molecular FormulaC16H13F3N2O2S
Molecular Weight354.35 g/mol
Exact Mass354.06
IUPAC Name14-hydroxy-9-(trifluoromethyl)-12-thia-10,17-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14-pentaen-16-one
SMILESO=c1cc(O)c2sc3nc(C(F)(F)F)c4c(c3c2[nH]1)CCCCC4
InChIInChI=1S/C16H13F3N2O2S/c17-16(18,19)14-8-5-3-1-2-4-7(8)11-12-13(24-15(11)21-14)9(22)6-10(23)20-12/h6H,1-5H2,(H2,20,22,23)
InChIKeyBKSMOTMNWVIWPR-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 14-hydroxy-9-(trifluoromethyl)-12-thia-10,17-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14-pentaen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-hydroxy-9-(trifluoromethyl)-12-thia-10,17-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14-pentaen-16-one?
The IUPAC name of 14-hydroxy-9-(trifluoromethyl)-12-thia-10,17-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14-pentaen-16-one (CID 54684465) is 14-hydroxy-9-(trifluoromethyl)-12-thia-10,17-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14-pentaen-16-one.
What is the SMILES notation for 14-hydroxy-9-(trifluoromethyl)-12-thia-10,17-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14-pentaen-16-one?
The canonical SMILES for 14-hydroxy-9-(trifluoromethyl)-12-thia-10,17-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14-pentaen-16-one is O=c1cc(O)c2sc3nc(C(F)(F)F)c4c(c3c2[nH]1)CCCCC4.
What is the InChIKey of 14-hydroxy-9-(trifluoromethyl)-12-thia-10,17-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14-pentaen-16-one?
The InChIKey is BKSMOTMNWVIWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O2S/c17-16(18,19)14-8-5-3-1-2-4-7(8)11-12-13(24-15(11)21-14)9(22)6-10(23)20-12/h6H,1-5H2,(H2,20,22,23).
What are the key properties of 14-hydroxy-9-(trifluoromethyl)-12-thia-10,17-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14-pentaen-16-one?
14-hydroxy-9-(trifluoromethyl)-12-thia-10,17-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14-pentaen-16-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 14-hydroxy-9-(trifluoromethyl)-12-thia-10,17-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14-pentaen-16-one is sourced from PubChem (CID 54684465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).