(11R)-6-chloro-11-(2-methylpropyl)-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,14(18),15-hexaen-13-one

C18H18ClF3N4O4S — CID 163242913

IUPAC(11R)-6-chloro-11-(2-methylpropyl)-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,14(18),15-hexaen-13-one
SMILESCC(C)C[C@@H]1COc2nc(nc(Cl)c2C(F)(F)F)NS(=O)(=O)c2cccc(c2)C(=O)N1
InChIInChI=1S/C18H18ClF3N4O4S/c1-9(2)6-11-8-30-16-13(18(20,21)22)14(19)24-17(25-16)26-31(28,29)12-5-3-4-10(7-12)15(27)23-11/h3-5,7,9,11H,6,8H2,1-2H3,(H,23,27)(H,24,25,26)/t11-/m1/s1
InChIKeyAEFXMAYKJMROFZ-LLVKDONJSA-N
MW478.88 g/mol
LogP3.49
Rot. Bonds2

About (11R)-6-chloro-11-(2-methylpropyl)-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,14(18),15-hexaen-13-one

(11R)-6-chloro-11-(2-methylpropyl)-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,14(18),15-hexaen-13-one (PubChem CID 163242913) has the molecular formula C18H18ClF3N4O4S and a molecular weight of 478.88 g/mol. Its IUPAC name is (11R)-6-chloro-11-(2-methylpropyl)-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,14(18),15-hexaen-13-one.

Molecular Properties

Compound Name(11R)-6-chloro-11-(2-methylpropyl)-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,14(18),15-hexaen-13-one
PubChem CID163242913
Molecular FormulaC18H18ClF3N4O4S
Molecular Weight478.88 g/mol
Exact Mass478.07
IUPAC Name(11R)-6-chloro-11-(2-methylpropyl)-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,14(18),15-hexaen-13-one
SMILESCC(C)C[C@@H]1COc2nc(nc(Cl)c2C(F)(F)F)NS(=O)(=O)c2cccc(c2)C(=O)N1
InChIInChI=1S/C18H18ClF3N4O4S/c1-9(2)6-11-8-30-16-13(18(20,21)22)14(19)24-17(25-16)26-31(28,29)12-5-3-4-10(7-12)15(27)23-11/h3-5,7,9,11H,6,8H2,1-2H3,(H,23,27)(H,24,25,26)/t11-/m1/s1
InChIKeyAEFXMAYKJMROFZ-LLVKDONJSA-N
XLogP3.49
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.88
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (11R)-6-chloro-11-(2-methylpropyl)-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,14(18),15-hexaen-13-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 (11R)-6-chloro-11-(2-methylpropyl)-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,14(18),15-hexaen-13-one?
The IUPAC name of (11R)-6-chloro-11-(2-methylpropyl)-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,14(18),15-hexaen-13-one (CID 163242913) is (11R)-6-chloro-11-(2-methylpropyl)-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,14(18),15-hexaen-13-one.
What is the SMILES notation for (11R)-6-chloro-11-(2-methylpropyl)-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,14(18),15-hexaen-13-one?
The canonical SMILES for (11R)-6-chloro-11-(2-methylpropyl)-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,14(18),15-hexaen-13-one is CC(C)C[C@@H]1COc2nc(nc(Cl)c2C(F)(F)F)NS(=O)(=O)c2cccc(c2)C(=O)N1.
What is the InChIKey of (11R)-6-chloro-11-(2-methylpropyl)-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,14(18),15-hexaen-13-one?
The InChIKey is AEFXMAYKJMROFZ-LLVKDONJSA-N. The full InChI is InChI=1S/C18H18ClF3N4O4S/c1-9(2)6-11-8-30-16-13(18(20,21)22)14(19)24-17(25-16)26-31(28,29)12-5-3-4-10(7-12)15(27)23-11/h3-5,7,9,11H,6,8H2,1-2H3,(H,23,27)(H,24,25,26)/t11-/m1/s1.
What are the key properties of (11R)-6-chloro-11-(2-methylpropyl)-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,14(18),15-hexaen-13-one?
(11R)-6-chloro-11-(2-methylpropyl)-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,14(18),15-hexaen-13-one has a molecular weight of 478.88 g/mol, XLogP of 3.49, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-6-chloro-11-(2-methylpropyl)-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,14(18),15-hexaen-13-one is sourced from PubChem (CID 163242913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).