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

C19H16ClNO2S2 — CID 101262228

IUPAC(1S,7R,8S,11R)-8-(4-chlorophenyl)-11-phenyl-9-oxa-2,10-dithia-5-azatricyclo[5.2.2.01,5]undecan-6-one
SMILESO=C1[C@H]2[C@@H](c3ccc(Cl)cc3)O[C@@]3(SCCN13)S[C@H]2c1ccccc1
InChIInChI=1S/C19H16ClNO2S2/c20-14-8-6-12(7-9-14)16-15-17(13-4-2-1-3-5-13)25-19(23-16)21(18(15)22)10-11-24-19/h1-9,15-17H,10-11H2/t15-,16+,17-,19-/m0/s1
InChIKeyAHVLMSHNDPNXIK-ZMMAXQRCSA-N
MW389.93 g/mol
LogP4.70
Rot. Bonds2

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

(1S,7R,8S,11R)-8-(4-chlorophenyl)-11-phenyl-9-oxa-2,10-dithia-5-azatricyclo[5.2.2.01,5]undecan-6-one (PubChem CID 101262228) has the molecular formula C19H16ClNO2S2 and a molecular weight of 389.93 g/mol. Its IUPAC name is (1S,7R,8S,11R)-8-(4-chlorophenyl)-11-phenyl-9-oxa-2,10-dithia-5-azatricyclo[5.2.2.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,7R,8S,11R)-8-(4-chlorophenyl)-11-phenyl-9-oxa-2,10-dithia-5-azatricyclo[5.2.2.01,5]undecan-6-one
PubChem CID101262228
Molecular FormulaC19H16ClNO2S2
Molecular Weight389.93 g/mol
Exact Mass389.03
IUPAC Name(1S,7R,8S,11R)-8-(4-chlorophenyl)-11-phenyl-9-oxa-2,10-dithia-5-azatricyclo[5.2.2.01,5]undecan-6-one
SMILESO=C1[C@H]2[C@@H](c3ccc(Cl)cc3)O[C@@]3(SCCN13)S[C@H]2c1ccccc1
InChIInChI=1S/C19H16ClNO2S2/c20-14-8-6-12(7-9-14)16-15-17(13-4-2-1-3-5-13)25-19(23-16)21(18(15)22)10-11-24-19/h1-9,15-17H,10-11H2/t15-,16+,17-,19-/m0/s1
InChIKeyAHVLMSHNDPNXIK-ZMMAXQRCSA-N
XLogP4.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.93
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,7R,8S,11R)-8-(4-chlorophenyl)-11-phenyl-9-oxa-2,10-dithia-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
(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
(2R,3S)-3-(4-chlorophenyl)-3-methoxy-2-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one
CID 101133843
(2R,3R)-3-(4-chlorophenyl)-3-methoxy-2-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one
CID 101750834
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,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
(3S)-3-(4-chlorophenyl)-3-methoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one
CID 12129966
(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
(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
(1S,3R,7R,8S,11R)-8-(4-chlorophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
CID 101262234

Frequently Asked Questions

What is the IUPAC name of (1S,7R,8S,11R)-8-(4-chlorophenyl)-11-phenyl-9-oxa-2,10-dithia-5-azatricyclo[5.2.2.01,5]undecan-6-one?
The IUPAC name of (1S,7R,8S,11R)-8-(4-chlorophenyl)-11-phenyl-9-oxa-2,10-dithia-5-azatricyclo[5.2.2.01,5]undecan-6-one (CID 101262228) is (1S,7R,8S,11R)-8-(4-chlorophenyl)-11-phenyl-9-oxa-2,10-dithia-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-9-oxa-2,10-dithia-5-azatricyclo[5.2.2.01,5]undecan-6-one?
The canonical SMILES for (1S,7R,8S,11R)-8-(4-chlorophenyl)-11-phenyl-9-oxa-2,10-dithia-5-azatricyclo[5.2.2.01,5]undecan-6-one is O=C1[C@H]2[C@@H](c3ccc(Cl)cc3)O[C@@]3(SCCN13)S[C@H]2c1ccccc1.
What is the InChIKey of (1S,7R,8S,11R)-8-(4-chlorophenyl)-11-phenyl-9-oxa-2,10-dithia-5-azatricyclo[5.2.2.01,5]undecan-6-one?
The InChIKey is AHVLMSHNDPNXIK-ZMMAXQRCSA-N. The full InChI is InChI=1S/C19H16ClNO2S2/c20-14-8-6-12(7-9-14)16-15-17(13-4-2-1-3-5-13)25-19(23-16)21(18(15)22)10-11-24-19/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-9-oxa-2,10-dithia-5-azatricyclo[5.2.2.01,5]undecan-6-one?
(1S,7R,8S,11R)-8-(4-chlorophenyl)-11-phenyl-9-oxa-2,10-dithia-5-azatricyclo[5.2.2.01,5]undecan-6-one has a molecular weight of 389.93 g/mol, XLogP of 4.70, 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-9-oxa-2,10-dithia-5-azatricyclo[5.2.2.01,5]undecan-6-one is sourced from PubChem (CID 101262228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).