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

C21H19FN2O3S — CID 11939743

IUPAC(1R,2R,6R,7R,11R)-5-[(4-fluorophenyl)methyl]-11-hydroxy-3-phenyl-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(c1ccccc1)C(=S)N3Cc1ccc(F)cc1
InChIInChI=1S/C21H19FN2O3S/c22-13-8-6-12(7-9-13)11-23-18-17(15-10-16(25)19(18)27-20(15)26)24(21(23)28)14-4-2-1-3-5-14/h1-9,15-19,25H,10-11H2/t15-,16-,17-,18-,19+/m1/s1
InChIKeyZJMRCHXAQONUQS-NNIGNNQHSA-N
MW398.46 g/mol
LogP2.48
Rot. Bonds3

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

(1R,2R,6R,7R,11R)-5-[(4-fluorophenyl)methyl]-11-hydroxy-3-phenyl-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one (PubChem CID 11939743) has the molecular formula C21H19FN2O3S and a molecular weight of 398.46 g/mol. Its IUPAC name is (1R,2R,6R,7R,11R)-5-[(4-fluorophenyl)methyl]-11-hydroxy-3-phenyl-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-[(4-fluorophenyl)methyl]-11-hydroxy-3-phenyl-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
PubChem CID11939743
Molecular FormulaC21H19FN2O3S
Molecular Weight398.46 g/mol
Exact Mass398.11
IUPAC Name(1R,2R,6R,7R,11R)-5-[(4-fluorophenyl)methyl]-11-hydroxy-3-phenyl-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(c1ccccc1)C(=S)N3Cc1ccc(F)cc1
InChIInChI=1S/C21H19FN2O3S/c22-13-8-6-12(7-9-13)11-23-18-17(15-10-16(25)19(18)27-20(15)26)24(21(23)28)14-4-2-1-3-5-14/h1-9,15-19,25H,10-11H2/t15-,16-,17-,18-,19+/m1/s1
InChIKeyZJMRCHXAQONUQS-NNIGNNQHSA-N
XLogP2.48
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,6R,7R,11R)-5-benzyl-11-hydroxy-3-phenyl-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
CID 11939755
(1R,2R,6R,7R,11R)-5-[(4-fluorophenyl)methyl]-11-hydroxy-3-(4-methoxyphenyl)-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
CID 11939738
(1R,2R,6R,7R,11R)-3-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]-11-hydroxy-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
CID 11939740
(1R,2R,6R,7R,11R)-3-[4-(dimethylamino)phenyl]-5-[(4-fluorophenyl)methyl]-11-hydroxy-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
CID 11939742
(3aR,4R,6R,7R,7aR)-1-[(4-fluorophenyl)methyl]-6,7-dihydroxy-3-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide
CID 11939764
(1R,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 11941179
(1R,2R,6R,7R,11R)-5-[(4-fluorophenyl)methyl]-11-hydroxy-3-(2-morpholin-4-ium-4-ylethyl)-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
CID 11941180
(1R,2R,6R,7R,11R)-5-[(4-fluorophenyl)methyl]-11-hydroxy-3-(2-morpholin-4-ylethyl)-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
CID 11941181
(1R,2R,6R,7R,11R)-5-[(4-fluorophenyl)methyl]-11-hydroxy-3-(2-methylpropyl)-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
CID 11941183
(1S,2R,6R,7R,11R)-5-[(4-fluorophenyl)methyl]-11-hydroxy-3-(4-methoxyphenyl)-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
CID 21175251
(1S,2R,6R,7R,11R)-3-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]-11-hydroxy-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
CID 21175252
(1S,2R,6R,7R,11R)-3-[4-(dimethylamino)phenyl]-5-[(4-fluorophenyl)methyl]-11-hydroxy-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
CID 21175253

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7R,11R)-5-[(4-fluorophenyl)methyl]-11-hydroxy-3-phenyl-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-[(4-fluorophenyl)methyl]-11-hydroxy-3-phenyl-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one (CID 11939743) is (1R,2R,6R,7R,11R)-5-[(4-fluorophenyl)methyl]-11-hydroxy-3-phenyl-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-[(4-fluorophenyl)methyl]-11-hydroxy-3-phenyl-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-[(4-fluorophenyl)methyl]-11-hydroxy-3-phenyl-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(c1ccccc1)C(=S)N3Cc1ccc(F)cc1.
What is the InChIKey of (1R,2R,6R,7R,11R)-5-[(4-fluorophenyl)methyl]-11-hydroxy-3-phenyl-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one?
The InChIKey is ZJMRCHXAQONUQS-NNIGNNQHSA-N. The full InChI is InChI=1S/C21H19FN2O3S/c22-13-8-6-12(7-9-13)11-23-18-17(15-10-16(25)19(18)27-20(15)26)24(21(23)28)14-4-2-1-3-5-14/h1-9,15-19,25H,10-11H2/t15-,16-,17-,18-,19+/m1/s1.
What are the key properties of (1R,2R,6R,7R,11R)-5-[(4-fluorophenyl)methyl]-11-hydroxy-3-phenyl-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one?
(1R,2R,6R,7R,11R)-5-[(4-fluorophenyl)methyl]-11-hydroxy-3-phenyl-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one has a molecular weight of 398.46 g/mol, XLogP of 2.48, 3 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-[(4-fluorophenyl)methyl]-11-hydroxy-3-phenyl-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one is sourced from PubChem (CID 11939743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).