(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

C21H27FN3O4S+ — CID 11941180

IUPAC(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
SMILESO=C1O[C@@H]2[C@H]3[C@@H]([C@H]1C[C@H]2O)N(CC[NH+]1CCOCC1)C(=S)N3Cc1ccc(F)cc1
InChIInChI=1S/C21H26FN3O4S/c22-14-3-1-13(2-4-14)12-25-18-17(15-11-16(26)19(18)29-20(15)27)24(21(25)30)6-5-23-7-9-28-10-8-23/h1-4,15-19,26H,5-12H2/p+1/t15-,16-,17-,18-,19+/m1/s1
InChIKeyRQNGHAPPRRRQQJ-NNIGNNQHSA-O
MW436.53 g/mol
LogP-0.81
Rot. Bonds5

About (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

(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 (PubChem CID 11941180) has the molecular formula C21H27FN3O4S+ and a molecular weight of 436.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11941180
Molecular FormulaC21H27FN3O4S+
Molecular Weight436.53 g/mol
Exact Mass436.17
IUPAC Name(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
SMILESO=C1O[C@@H]2[C@H]3[C@@H]([C@H]1C[C@H]2O)N(CC[NH+]1CCOCC1)C(=S)N3Cc1ccc(F)cc1
InChIInChI=1S/C21H26FN3O4S/c22-14-3-1-13(2-4-14)12-25-18-17(15-11-16(26)19(18)29-20(15)27)24(21(25)30)6-5-23-7-9-28-10-8-23/h1-4,15-19,26H,5-12H2/p+1/t15-,16-,17-,18-,19+/m1/s1
InChIKeyRQNGHAPPRRRQQJ-NNIGNNQHSA-O
XLogP-0.81
TPSA66.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-phenyl-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
CID 11939743
(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)-3-(cyclohexylmethyl)-1-[(4-fluorophenyl)methyl]-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide
CID 11941177
(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-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)-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
(1S,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 21175254
(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,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 21175326
(3aR,4R,6R,7R,7aR)-1-[(4-fluorophenyl)methyl]-6,7-dihydroxy-3-(2-methylpropyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide
CID 40781661

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1O[C@@H]2[C@H]3[C@@H]([C@H]1C[C@H]2O)N(CC[NH+]1CCOCC1)C(=S)N3Cc1ccc(F)cc1.
What is the InChIKey of (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?
The InChIKey is RQNGHAPPRRRQQJ-NNIGNNQHSA-O. The full InChI is InChI=1S/C21H26FN3O4S/c22-14-3-1-13(2-4-14)12-25-18-17(15-11-16(26)19(18)29-20(15)27)24(21(25)30)6-5-23-7-9-28-10-8-23/h1-4,15-19,26H,5-12H2/p+1/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-(2-morpholin-4-ium-4-ylethyl)-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-(2-morpholin-4-ium-4-ylethyl)-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one has a molecular weight of 436.53 g/mol, XLogP of -0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11941180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).