(1S,3R,7R,8R,11R)-8-(4-chlorophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one

C25H20ClNO3S — CID 101262227

IUPAC(1S,3R,7R,8R,11R)-8-(4-chlorophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
SMILESO=C1[C@H]2[C@H](c3ccc(Cl)cc3)O[C@@]3(O[C@H](c4ccccc4)CN13)S[C@H]2c1ccccc1
InChIInChI=1S/C25H20ClNO3S/c26-19-13-11-17(12-14-19)22-21-23(18-9-5-2-6-10-18)31-25(30-22)27(24(21)28)15-20(29-25)16-7-3-1-4-8-16/h1-14,20-23H,15H2/t20-,21-,22-,23-,25+/m0/s1
InChIKeyXTPNBVFWKYTUHC-IJELJUKBSA-N
MW449.96 g/mol
LogP5.73
Rot. Bonds3

About (1S,3R,7R,8R,11R)-8-(4-chlorophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one

(1S,3R,7R,8R,11R)-8-(4-chlorophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one (PubChem CID 101262227) has the molecular formula C25H20ClNO3S and a molecular weight of 449.96 g/mol. Its IUPAC name is (1S,3R,7R,8R,11R)-8-(4-chlorophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,3R,7R,8R,11R)-8-(4-chlorophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
PubChem CID101262227
Molecular FormulaC25H20ClNO3S
Molecular Weight449.96 g/mol
Exact Mass449.09
IUPAC Name(1S,3R,7R,8R,11R)-8-(4-chlorophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
SMILESO=C1[C@H]2[C@H](c3ccc(Cl)cc3)O[C@@]3(O[C@H](c4ccccc4)CN13)S[C@H]2c1ccccc1
InChIInChI=1S/C25H20ClNO3S/c26-19-13-11-17(12-14-19)22-21-23(18-9-5-2-6-10-18)31-25(30-22)27(24(21)28)15-20(29-25)16-7-3-1-4-8-16/h1-14,20-23H,15H2/t20-,21-,22-,23-,25+/m0/s1
InChIKeyXTPNBVFWKYTUHC-IJELJUKBSA-N
XLogP5.73
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.96
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,3R,7R,8R,11R)-8-(4-chlorophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one with MolForge

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Related Compounds

8-(4-Chlorophenyl)-4-methyl-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
CID 72967656
4-Methyl-8-(4-methylphenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
CID 135057780
4-Methyl-3,8,11-triphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
CID 135059170
(1R,4S,7R,8S,11R)-8-(4-chlorophenyl)-11-phenyl-4-propan-2-yl-9-oxa-2,10-dithia-5-azatricyclo[5.2.2.01,5]undecan-6-one
CID 12075695
8-(4-Chlorophenyl)-11-phenyl-9-oxa-2,10-dithia-5-azatricyclo[5.2.2.01,5]undecan-6-one
CID 135059304
(1R,3R,4S,7R,8R,11R)-8-(4-chlorophenyl)-4-methyl-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
CID 11454047
(1R,3R,4S,7R,8R,11R)-4-methyl-3,8,11-triphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
CID 12982609
(1R,7R,8S,11R)-8-(4-chlorophenyl)-11-phenyl-9-oxa-2,10-dithia-5-azatricyclo[5.2.2.01,5]undecan-6-one
CID 12075694
(1R,3R,4S,7R,8R,11R)-4-methyl-8-(4-methylphenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
CID 12982610
(1R,4S,7S,8S,11R)-3,3-dimethyl-8-(4-methylphenyl)-11-phenyl-4-propan-2-yl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
CID 24759406
(1R,4R,7R,8R,11R)-8-(4-chlorophenyl)-3,3-dimethyl-11-phenyl-4-propan-2-yl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
CID 24759407
[(1R,2R,3R)-1-(4-chlorophenyl)-2-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]-3-methylsulfanyl-3-phenylpropyl] acetate
CID 24992300

Frequently Asked Questions

What is the IUPAC name of (1S,3R,7R,8R,11R)-8-(4-chlorophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one?
The IUPAC name of (1S,3R,7R,8R,11R)-8-(4-chlorophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one (CID 101262227) is (1S,3R,7R,8R,11R)-8-(4-chlorophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one.
What is the SMILES notation for (1S,3R,7R,8R,11R)-8-(4-chlorophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one?
The canonical SMILES for (1S,3R,7R,8R,11R)-8-(4-chlorophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one is O=C1[C@H]2[C@H](c3ccc(Cl)cc3)O[C@@]3(O[C@H](c4ccccc4)CN13)S[C@H]2c1ccccc1.
What is the InChIKey of (1S,3R,7R,8R,11R)-8-(4-chlorophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one?
The InChIKey is XTPNBVFWKYTUHC-IJELJUKBSA-N. The full InChI is InChI=1S/C25H20ClNO3S/c26-19-13-11-17(12-14-19)22-21-23(18-9-5-2-6-10-18)31-25(30-22)27(24(21)28)15-20(29-25)16-7-3-1-4-8-16/h1-14,20-23H,15H2/t20-,21-,22-,23-,25+/m0/s1.
What are the key properties of (1S,3R,7R,8R,11R)-8-(4-chlorophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one?
(1S,3R,7R,8R,11R)-8-(4-chlorophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one has a molecular weight of 449.96 g/mol, XLogP of 5.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,7R,8R,11R)-8-(4-chlorophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one is sourced from PubChem (CID 101262227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).