(1R,7R)-10-hydroxy-9-oxo-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide

C16H12F3N3O3S — CID 68932163

IUPAC(1R,7R)-10-hydroxy-9-oxo-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide
SMILESNC(=O)[C@@H]1c2sc(-c3ccccc3C(F)(F)F)cc2[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C16H12F3N3O3S/c17-16(18,19)9-4-2-1-3-7(9)11-5-8-10-6-21(15(24)22(10)25)12(14(20)23)13(8)26-11/h1-5,10,12,25H,6H2,(H2,20,23)/t10-,12-/m0/s1
InChIKeyZIBIJGDHTYXSRV-JQWIXIFHSA-N
MW383.35 g/mol
LogP3.14
Rot. Bonds2

About (1R,7R)-10-hydroxy-9-oxo-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide

(1R,7R)-10-hydroxy-9-oxo-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide (PubChem CID 68932163) has the molecular formula C16H12F3N3O3S and a molecular weight of 383.35 g/mol. Its IUPAC name is (1R,7R)-10-hydroxy-9-oxo-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide.

Molecular Properties

Compound Name(1R,7R)-10-hydroxy-9-oxo-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide
PubChem CID68932163
Molecular FormulaC16H12F3N3O3S
Molecular Weight383.35 g/mol
Exact Mass383.06
IUPAC Name(1R,7R)-10-hydroxy-9-oxo-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide
SMILESNC(=O)[C@@H]1c2sc(-c3ccccc3C(F)(F)F)cc2[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C16H12F3N3O3S/c17-16(18,19)9-4-2-1-3-7(9)11-5-8-10-6-21(15(24)22(10)25)12(14(20)23)13(8)26-11/h1-5,10,12,25H,6H2,(H2,20,23)/t10-,12-/m0/s1
InChIKeyZIBIJGDHTYXSRV-JQWIXIFHSA-N
XLogP3.14
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,7R)-10-hydroxy-9-oxo-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide?
The IUPAC name of (1R,7R)-10-hydroxy-9-oxo-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide (CID 68932163) is (1R,7R)-10-hydroxy-9-oxo-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide.
What is the SMILES notation for (1R,7R)-10-hydroxy-9-oxo-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide?
The canonical SMILES for (1R,7R)-10-hydroxy-9-oxo-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide is NC(=O)[C@@H]1c2sc(-c3ccccc3C(F)(F)F)cc2[C@@H]2CN1C(=O)N2O.
What is the InChIKey of (1R,7R)-10-hydroxy-9-oxo-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide?
The InChIKey is ZIBIJGDHTYXSRV-JQWIXIFHSA-N. The full InChI is InChI=1S/C16H12F3N3O3S/c17-16(18,19)9-4-2-1-3-7(9)11-5-8-10-6-21(15(24)22(10)25)12(14(20)23)13(8)26-11/h1-5,10,12,25H,6H2,(H2,20,23)/t10-,12-/m0/s1.
What are the key properties of (1R,7R)-10-hydroxy-9-oxo-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide?
(1R,7R)-10-hydroxy-9-oxo-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide has a molecular weight of 383.35 g/mol, XLogP of 3.14, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7R)-10-hydroxy-9-oxo-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide is sourced from PubChem (CID 68932163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).