(1S,2R,6S,7R,11R)-5-benzyl-3-(4-chlorophenyl)-11-hydroxy-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one

C21H19ClN2O3S — CID 162802624

IUPAC(1S,2R,6S,7R,11R)-5-benzyl-3-(4-chlorophenyl)-11-hydroxy-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
SMILESO=C1O[C@@H]2[C@@H]3[C@@H]([C@@H]1C[C@H]2O)N(c1ccc(Cl)cc1)C(=S)N3Cc1ccccc1
InChIInChI=1S/C21H19ClN2O3S/c22-13-6-8-14(9-7-13)24-17-15-10-16(25)19(27-20(15)26)18(17)23(21(24)28)11-12-4-2-1-3-5-12/h1-9,15-19,25H,10-11H2/t15-,16+,17+,18-,19-/m0/s1
InChIKeyYQRKQTYTNBWEPX-JKEDJMADSA-N
MW414.91 g/mol
LogP2.99
Rot. Bonds3

About (1S,2R,6S,7R,11R)-5-benzyl-3-(4-chlorophenyl)-11-hydroxy-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one

(1S,2R,6S,7R,11R)-5-benzyl-3-(4-chlorophenyl)-11-hydroxy-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one (PubChem CID 162802624) has the molecular formula C21H19ClN2O3S and a molecular weight of 414.91 g/mol. Its IUPAC name is (1S,2R,6S,7R,11R)-5-benzyl-3-(4-chlorophenyl)-11-hydroxy-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one.

Molecular Properties

Compound Name(1S,2R,6S,7R,11R)-5-benzyl-3-(4-chlorophenyl)-11-hydroxy-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
PubChem CID162802624
Molecular FormulaC21H19ClN2O3S
Molecular Weight414.91 g/mol
Exact Mass414.08
IUPAC Name(1S,2R,6S,7R,11R)-5-benzyl-3-(4-chlorophenyl)-11-hydroxy-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
SMILESO=C1O[C@@H]2[C@@H]3[C@@H]([C@@H]1C[C@H]2O)N(c1ccc(Cl)cc1)C(=S)N3Cc1ccccc1
InChIInChI=1S/C21H19ClN2O3S/c22-13-6-8-14(9-7-13)24-17-15-10-16(25)19(27-20(15)26)18(17)23(21(24)28)11-12-4-2-1-3-5-12/h1-9,15-19,25H,10-11H2/t15-,16+,17+,18-,19-/m0/s1
InChIKeyYQRKQTYTNBWEPX-JKEDJMADSA-N
XLogP2.99
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,6S,7R,11R)-5-benzyl-3-(4-chlorophenyl)-11-hydroxy-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one with MolForge

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Related Compounds

(1R,2R,6R,7R,11R)-5-benzyl-3-[4-(dimethylamino)phenyl]-11-hydroxy-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
CID 11939770
(1R,2R,6R,7R,11R)-5-benzyl-3-(cyclohexylmethyl)-11-hydroxy-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
CID 11941233
(1R,2R,6R,7R,11R)-11-hydroxy-3-(4-methoxyphenyl)-5-[(4-pyridin-2-ylphenyl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
CID 11939775
(1R,2R,6R,7R,11R)-3-(4-chlorophenyl)-11-hydroxy-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
CID 11939752
(1S,2R,6R,7R,11R)-3-(cyclohexylmethyl)-5-[(4-fluorophenyl)methyl]-11-hydroxy-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
CID 21175325
(3aR,4R,6R,7R,7aS)-3-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide
CID 162852992
(1S,4R)-2-benzyl-5-hydroxy-2-azabicyclo[2.2.1]heptan-3-one
CID 155164341
(4S)-3-benzyl-1-(4-chlorophenyl)-4-methylimidazolidin-2-one
CID 155554983
1-benzyl-4-(4-chlorophenyl)tetrazole-5-thione
CID 71397789
5-benzyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 43859585
(1R,2R,3R,6R,8S,9S,10R)-5-benzyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 124711383
(5S)-1-benzyl-3-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione
CID 97046899

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R,11R)-5-benzyl-3-(4-chlorophenyl)-11-hydroxy-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one?
The IUPAC name of (1S,2R,6S,7R,11R)-5-benzyl-3-(4-chlorophenyl)-11-hydroxy-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one (CID 162802624) is (1S,2R,6S,7R,11R)-5-benzyl-3-(4-chlorophenyl)-11-hydroxy-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one.
What is the SMILES notation for (1S,2R,6S,7R,11R)-5-benzyl-3-(4-chlorophenyl)-11-hydroxy-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one?
The canonical SMILES for (1S,2R,6S,7R,11R)-5-benzyl-3-(4-chlorophenyl)-11-hydroxy-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one is O=C1O[C@@H]2[C@@H]3[C@@H]([C@@H]1C[C@H]2O)N(c1ccc(Cl)cc1)C(=S)N3Cc1ccccc1.
What is the InChIKey of (1S,2R,6S,7R,11R)-5-benzyl-3-(4-chlorophenyl)-11-hydroxy-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one?
The InChIKey is YQRKQTYTNBWEPX-JKEDJMADSA-N. The full InChI is InChI=1S/C21H19ClN2O3S/c22-13-6-8-14(9-7-13)24-17-15-10-16(25)19(27-20(15)26)18(17)23(21(24)28)11-12-4-2-1-3-5-12/h1-9,15-19,25H,10-11H2/t15-,16+,17+,18-,19-/m0/s1.
What are the key properties of (1S,2R,6S,7R,11R)-5-benzyl-3-(4-chlorophenyl)-11-hydroxy-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one?
(1S,2R,6S,7R,11R)-5-benzyl-3-(4-chlorophenyl)-11-hydroxy-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one has a molecular weight of 414.91 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R,11R)-5-benzyl-3-(4-chlorophenyl)-11-hydroxy-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one is sourced from PubChem (CID 162802624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).