(1S,7S)-3,5-dihydroxy-4-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one

C18H16F3NO3S — CID 90892051

IUPAC(1S,7S)-3,5-dihydroxy-4-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one
SMILESCSc1ccc(C(F)(F)F)cc1-n1c(O)c2c(c1O)[C@@H]1CC[C@H]2CC1=O
InChIInChI=1S/C18H16F3NO3S/c1-26-13-5-3-9(18(19,20)21)7-11(13)22-16(24)14-8-2-4-10(12(23)6-8)15(14)17(22)25/h3,5,7-8,10,24-25H,2,4,6H2,1H3/t8-,10+/m0/s1
InChIKeyICNFDWBXORZZGQ-WCBMZHEXSA-N
MW383.39 g/mol
LogP4.56
Rot. Bonds2

About (1S,7S)-3,5-dihydroxy-4-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one

(1S,7S)-3,5-dihydroxy-4-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one (PubChem CID 90892051) has the molecular formula C18H16F3NO3S and a molecular weight of 383.39 g/mol. Its IUPAC name is (1S,7S)-3,5-dihydroxy-4-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one.

Molecular Properties

Compound Name(1S,7S)-3,5-dihydroxy-4-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one
PubChem CID90892051
Molecular FormulaC18H16F3NO3S
Molecular Weight383.39 g/mol
Exact Mass383.08
IUPAC Name(1S,7S)-3,5-dihydroxy-4-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one
SMILESCSc1ccc(C(F)(F)F)cc1-n1c(O)c2c(c1O)[C@@H]1CC[C@H]2CC1=O
InChIInChI=1S/C18H16F3NO3S/c1-26-13-5-3-9(18(19,20)21)7-11(13)22-16(24)14-8-2-4-10(12(23)6-8)15(14)17(22)25/h3,5,7-8,10,24-25H,2,4,6H2,1H3/t8-,10+/m0/s1
InChIKeyICNFDWBXORZZGQ-WCBMZHEXSA-N
XLogP4.56
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,7S)-3,5-dihydroxy-4-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,7S)-3,5-dihydroxy-4-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one?
The IUPAC name of (1S,7S)-3,5-dihydroxy-4-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one (CID 90892051) is (1S,7S)-3,5-dihydroxy-4-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one.
What is the SMILES notation for (1S,7S)-3,5-dihydroxy-4-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one?
The canonical SMILES for (1S,7S)-3,5-dihydroxy-4-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one is CSc1ccc(C(F)(F)F)cc1-n1c(O)c2c(c1O)[C@@H]1CC[C@H]2CC1=O.
What is the InChIKey of (1S,7S)-3,5-dihydroxy-4-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one?
The InChIKey is ICNFDWBXORZZGQ-WCBMZHEXSA-N. The full InChI is InChI=1S/C18H16F3NO3S/c1-26-13-5-3-9(18(19,20)21)7-11(13)22-16(24)14-8-2-4-10(12(23)6-8)15(14)17(22)25/h3,5,7-8,10,24-25H,2,4,6H2,1H3/t8-,10+/m0/s1.
What are the key properties of (1S,7S)-3,5-dihydroxy-4-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one?
(1S,7S)-3,5-dihydroxy-4-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one has a molecular weight of 383.39 g/mol, XLogP of 4.56, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S)-3,5-dihydroxy-4-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one is sourced from PubChem (CID 90892051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).