(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

C22H28N2O3S — CID 11941233

IUPAC(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
SMILESO=C1O[C@@H]2[C@H]3[C@@H]([C@H]1C[C@H]2O)N(CC1CCCCC1)C(=S)N3Cc1ccccc1
InChIInChI=1S/C22H28N2O3S/c25-17-11-16-18-19(20(17)27-21(16)26)24(13-15-9-5-2-6-10-15)22(28)23(18)12-14-7-3-1-4-8-14/h2,5-6,9-10,14,16-20,25H,1,3-4,7-8,11-13H2/t16-,17-,18-,19-,20+/m1/s1
InChIKeyWWUKEGGBBMLHGF-WAPOTWQKSA-N
MW400.54 g/mol
LogP2.71
Rot. Bonds4

About (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

(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 (PubChem CID 11941233) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11941233
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name(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
SMILESO=C1O[C@@H]2[C@H]3[C@@H]([C@H]1C[C@H]2O)N(CC1CCCCC1)C(=S)N3Cc1ccccc1
InChIInChI=1S/C22H28N2O3S/c25-17-11-16-18-19(20(17)27-21(16)26)24(13-15-9-5-2-6-10-15)22(28)23(18)12-14-7-3-1-4-8-14/h2,5-6,9-10,14,16-20,25H,1,3-4,7-8,11-13H2/t16-,17-,18-,19-,20+/m1/s1
InChIKeyWWUKEGGBBMLHGF-WAPOTWQKSA-N
XLogP2.71
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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)-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
(4R,5S,6S,7R)-4,7-dibenzyl-1-(cyclopentylmethyl)-3-(cyclopropylmethyl)-5,6-dihydroxy-1,3-diazepan-2-one
CID 5327218
(1S,6R)-7-benzyl-7-azabicyclo[4.2.0]octan-8-one
CID 14190975
(3S,5S)-1-benzyl-3-cyclohexyl-5-(hydroxymethyl)pyrrolidin-2-one
CID 134931077
(1S,4R)-2-benzyl-5-hydroxy-2-azabicyclo[2.2.1]heptan-3-one
CID 155164341
6-benzyl-1-(cyclohexylmethyl)piperazine-2,3-dione
CID 73319659
(5S,6R)-5-benzyl-1-(cyclohexylmethyl)-6-hydroxy-2,4-bis[(4-methoxyphenyl)methyl]-1,2,4-triazepan-3-one
CID 57103885
(3S,3aR,7aS)-1-benzyl-3-hydroxy-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-2-one
CID 57147958
(1-benzyltriazol-4-yl)-cyclohexylmethanone
CID 71763813

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1O[C@@H]2[C@H]3[C@@H]([C@H]1C[C@H]2O)N(CC1CCCCC1)C(=S)N3Cc1ccccc1.
What is the InChIKey of (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?
The InChIKey is WWUKEGGBBMLHGF-WAPOTWQKSA-N. The full InChI is InChI=1S/C22H28N2O3S/c25-17-11-16-18-19(20(17)27-21(16)26)24(13-15-9-5-2-6-10-15)22(28)23(18)12-14-7-3-1-4-8-14/h2,5-6,9-10,14,16-20,25H,1,3-4,7-8,11-13H2/t16-,17-,18-,19-,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 400.54 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11941233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).