(1R,2R,7S,8R)-7-(3-chlorophenyl)-10-phenyl-4-thia-6,10-diazatricyclo[6.3.0.02,6]undecane-9,11-dione

C20H17ClN2O2S — CID 11875147

IUPAC(1R,2R,7S,8R)-7-(3-chlorophenyl)-10-phenyl-4-thia-6,10-diazatricyclo[6.3.0.02,6]undecane-9,11-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1c1ccccc1)[C@@H]1CSCN1[C@@H]2c1cccc(Cl)c1
InChIInChI=1S/C20H17ClN2O2S/c21-13-6-4-5-12(9-13)18-17-16(15-10-26-11-22(15)18)19(24)23(20(17)25)14-7-2-1-3-8-14/h1-9,15-18H,10-11H2/t15-,16-,17+,18+/m0/s1
InChIKeyKRCZASBHGOCUQV-WNRNVDISSA-N
MW384.89 g/mol
LogP3.58
Rot. Bonds2

About (1R,2R,7S,8R)-7-(3-chlorophenyl)-10-phenyl-4-thia-6,10-diazatricyclo[6.3.0.02,6]undecane-9,11-dione

(1R,2R,7S,8R)-7-(3-chlorophenyl)-10-phenyl-4-thia-6,10-diazatricyclo[6.3.0.02,6]undecane-9,11-dione (PubChem CID 11875147) has the molecular formula C20H17ClN2O2S and a molecular weight of 384.89 g/mol. Its IUPAC name is (1R,2R,7S,8R)-7-(3-chlorophenyl)-10-phenyl-4-thia-6,10-diazatricyclo[6.3.0.02,6]undecane-9,11-dione.

Molecular Properties

Compound Name(1R,2R,7S,8R)-7-(3-chlorophenyl)-10-phenyl-4-thia-6,10-diazatricyclo[6.3.0.02,6]undecane-9,11-dione
PubChem CID11875147
Molecular FormulaC20H17ClN2O2S
Molecular Weight384.89 g/mol
Exact Mass384.07
IUPAC Name(1R,2R,7S,8R)-7-(3-chlorophenyl)-10-phenyl-4-thia-6,10-diazatricyclo[6.3.0.02,6]undecane-9,11-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1c1ccccc1)[C@@H]1CSCN1[C@@H]2c1cccc(Cl)c1
InChIInChI=1S/C20H17ClN2O2S/c21-13-6-4-5-12(9-13)18-17-16(15-10-26-11-22(15)18)19(24)23(20(17)25)14-7-2-1-3-8-14/h1-9,15-18H,10-11H2/t15-,16-,17+,18+/m0/s1
InChIKeyKRCZASBHGOCUQV-WNRNVDISSA-N
XLogP3.58
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.89
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,3aR,6aS)-3-(3-chlorophenyl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98353819
3-(3-chlorophenyl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3575961
(1R,2S,7R,8R)-10-(4-chlorophenyl)-7-[(E)-2-phenylethenyl]-4-thia-6,10-diazatricyclo[6.3.0.02,6]undecane-9,11-dione
CID 99023391
5-(4-bromophenyl)-3-(3-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3436638
(1S,7S)-11-[(3-chlorophenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione
CID 126590200
(3S,3aS,6aR)-3-(3-chlorophenyl)-5-(3,4-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6588604
2-methyl-1,3,5-triphenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 15019688
(1S,2R,6S,7S)-4-(3-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98119677
(1S,2R,6R,7S)-4-(3-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98173936
3-(3-chlorophenyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3761387
(3aR,4S,7R,7aR)-2-(4-chlorophenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11900144
(1R,2S,6R,7S,8R,10S)-9-(3-chlorophenyl)-4-(4-methylphenyl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 102129670

Frequently Asked Questions

What is the IUPAC name of (1R,2R,7S,8R)-7-(3-chlorophenyl)-10-phenyl-4-thia-6,10-diazatricyclo[6.3.0.02,6]undecane-9,11-dione?
The IUPAC name of (1R,2R,7S,8R)-7-(3-chlorophenyl)-10-phenyl-4-thia-6,10-diazatricyclo[6.3.0.02,6]undecane-9,11-dione (CID 11875147) is (1R,2R,7S,8R)-7-(3-chlorophenyl)-10-phenyl-4-thia-6,10-diazatricyclo[6.3.0.02,6]undecane-9,11-dione.
What is the SMILES notation for (1R,2R,7S,8R)-7-(3-chlorophenyl)-10-phenyl-4-thia-6,10-diazatricyclo[6.3.0.02,6]undecane-9,11-dione?
The canonical SMILES for (1R,2R,7S,8R)-7-(3-chlorophenyl)-10-phenyl-4-thia-6,10-diazatricyclo[6.3.0.02,6]undecane-9,11-dione is O=C1[C@@H]2[C@@H](C(=O)N1c1ccccc1)[C@@H]1CSCN1[C@@H]2c1cccc(Cl)c1.
What is the InChIKey of (1R,2R,7S,8R)-7-(3-chlorophenyl)-10-phenyl-4-thia-6,10-diazatricyclo[6.3.0.02,6]undecane-9,11-dione?
The InChIKey is KRCZASBHGOCUQV-WNRNVDISSA-N. The full InChI is InChI=1S/C20H17ClN2O2S/c21-13-6-4-5-12(9-13)18-17-16(15-10-26-11-22(15)18)19(24)23(20(17)25)14-7-2-1-3-8-14/h1-9,15-18H,10-11H2/t15-,16-,17+,18+/m0/s1.
What are the key properties of (1R,2R,7S,8R)-7-(3-chlorophenyl)-10-phenyl-4-thia-6,10-diazatricyclo[6.3.0.02,6]undecane-9,11-dione?
(1R,2R,7S,8R)-7-(3-chlorophenyl)-10-phenyl-4-thia-6,10-diazatricyclo[6.3.0.02,6]undecane-9,11-dione has a molecular weight of 384.89 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,7S,8R)-7-(3-chlorophenyl)-10-phenyl-4-thia-6,10-diazatricyclo[6.3.0.02,6]undecane-9,11-dione is sourced from PubChem (CID 11875147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).