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

C19H16ClNO3S — CID 101264510

IUPAC(1S,7R,8S,11R)-8-(4-chlorophenyl)-11-phenyl-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(OCCN13)S[C@H]2c1ccccc1
InChIInChI=1S/C19H16ClNO3S/c20-14-8-6-12(7-9-14)16-15-17(13-4-2-1-3-5-13)25-19(24-16)21(18(15)22)10-11-23-19/h1-9,15-17H,10-11H2/t15-,16+,17-,19-/m0/s1
InChIKeyBZDXNRVMLIREBM-ZMMAXQRCSA-N
MW373.86 g/mol
LogP3.99
Rot. Bonds2

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

(1S,7R,8S,11R)-8-(4-chlorophenyl)-11-phenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one (PubChem CID 101264510) has the molecular formula C19H16ClNO3S and a molecular weight of 373.86 g/mol. Its IUPAC name is (1S,7R,8S,11R)-8-(4-chlorophenyl)-11-phenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,7R,8S,11R)-8-(4-chlorophenyl)-11-phenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
PubChem CID101264510
Molecular FormulaC19H16ClNO3S
Molecular Weight373.86 g/mol
Exact Mass373.05
IUPAC Name(1S,7R,8S,11R)-8-(4-chlorophenyl)-11-phenyl-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(OCCN13)S[C@H]2c1ccccc1
InChIInChI=1S/C19H16ClNO3S/c20-14-8-6-12(7-9-14)16-15-17(13-4-2-1-3-5-13)25-19(24-16)21(18(15)22)10-11-23-19/h1-9,15-17H,10-11H2/t15-,16+,17-,19-/m0/s1
InChIKeyBZDXNRVMLIREBM-ZMMAXQRCSA-N
XLogP3.99
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.86
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,7R,8S,11R)-8-(4-chlorophenyl)-11-phenyl-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
(1S,7R,8R,11R)-8-(4-chlorophenyl)-11-phenyl-9-oxa-2,10-dithia-5-azatricyclo[5.2.2.01,5]undecan-6-one
CID 101262223

Frequently Asked Questions

What is the IUPAC name of (1S,7R,8S,11R)-8-(4-chlorophenyl)-11-phenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one?
The IUPAC name of (1S,7R,8S,11R)-8-(4-chlorophenyl)-11-phenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one (CID 101264510) is (1S,7R,8S,11R)-8-(4-chlorophenyl)-11-phenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one.
What is the SMILES notation for (1S,7R,8S,11R)-8-(4-chlorophenyl)-11-phenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one?
The canonical SMILES for (1S,7R,8S,11R)-8-(4-chlorophenyl)-11-phenyl-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(OCCN13)S[C@H]2c1ccccc1.
What is the InChIKey of (1S,7R,8S,11R)-8-(4-chlorophenyl)-11-phenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one?
The InChIKey is BZDXNRVMLIREBM-ZMMAXQRCSA-N. The full InChI is InChI=1S/C19H16ClNO3S/c20-14-8-6-12(7-9-14)16-15-17(13-4-2-1-3-5-13)25-19(24-16)21(18(15)22)10-11-23-19/h1-9,15-17H,10-11H2/t15-,16+,17-,19-/m0/s1.
What are the key properties of (1S,7R,8S,11R)-8-(4-chlorophenyl)-11-phenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one?
(1S,7R,8S,11R)-8-(4-chlorophenyl)-11-phenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one has a molecular weight of 373.86 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R,8S,11R)-8-(4-chlorophenyl)-11-phenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one is sourced from PubChem (CID 101264510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).