9-hydroxy-5-methyl-12-[4-(trifluoromethoxy)phenyl]-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one

C17H13F3N2O3S — CID 155783990

IUPAC9-hydroxy-5-methyl-12-[4-(trifluoromethoxy)phenyl]-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one
SMILESCc1cc2c(s1)N=C1N(c3ccc(OC(F)(F)F)cc3)CCC1(O)C2=O
InChIInChI=1S/C17H13F3N2O3S/c1-9-8-12-13(23)16(24)6-7-22(15(16)21-14(12)26-9)10-2-4-11(5-3-10)25-17(18,19)20/h2-5,8,24H,6-7H2,1H3
InChIKeyCFSRRUKAJOJROX-UHFFFAOYSA-N
MW382.36 g/mol
LogP3.82
Rot. Bonds2

About 9-hydroxy-5-methyl-12-[4-(trifluoromethoxy)phenyl]-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one

9-hydroxy-5-methyl-12-[4-(trifluoromethoxy)phenyl]-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one (PubChem CID 155783990) has the molecular formula C17H13F3N2O3S and a molecular weight of 382.36 g/mol. Its IUPAC name is 9-hydroxy-5-methyl-12-[4-(trifluoromethoxy)phenyl]-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one.

Molecular Properties

Compound Name9-hydroxy-5-methyl-12-[4-(trifluoromethoxy)phenyl]-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one
PubChem CID155783990
Molecular FormulaC17H13F3N2O3S
Molecular Weight382.36 g/mol
Exact Mass382.06
IUPAC Name9-hydroxy-5-methyl-12-[4-(trifluoromethoxy)phenyl]-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one
SMILESCc1cc2c(s1)N=C1N(c3ccc(OC(F)(F)F)cc3)CCC1(O)C2=O
InChIInChI=1S/C17H13F3N2O3S/c1-9-8-12-13(23)16(24)6-7-22(15(16)21-14(12)26-9)10-2-4-11(5-3-10)25-17(18,19)20/h2-5,8,24H,6-7H2,1H3
InChIKeyCFSRRUKAJOJROX-UHFFFAOYSA-N
XLogP3.82
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-5-methyl-12-[4-(trifluoromethoxy)phenyl]-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one?
The IUPAC name of 9-hydroxy-5-methyl-12-[4-(trifluoromethoxy)phenyl]-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one (CID 155783990) is 9-hydroxy-5-methyl-12-[4-(trifluoromethoxy)phenyl]-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one.
What is the SMILES notation for 9-hydroxy-5-methyl-12-[4-(trifluoromethoxy)phenyl]-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one?
The canonical SMILES for 9-hydroxy-5-methyl-12-[4-(trifluoromethoxy)phenyl]-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one is Cc1cc2c(s1)N=C1N(c3ccc(OC(F)(F)F)cc3)CCC1(O)C2=O.
What is the InChIKey of 9-hydroxy-5-methyl-12-[4-(trifluoromethoxy)phenyl]-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one?
The InChIKey is CFSRRUKAJOJROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O3S/c1-9-8-12-13(23)16(24)6-7-22(15(16)21-14(12)26-9)10-2-4-11(5-3-10)25-17(18,19)20/h2-5,8,24H,6-7H2,1H3.
What are the key properties of 9-hydroxy-5-methyl-12-[4-(trifluoromethoxy)phenyl]-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one?
9-hydroxy-5-methyl-12-[4-(trifluoromethoxy)phenyl]-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one has a molecular weight of 382.36 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-5-methyl-12-[4-(trifluoromethoxy)phenyl]-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one is sourced from PubChem (CID 155783990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).