(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

C23H24FN3O3S — CID 21175253

IUPAC(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
SMILESCN(C)c1ccc(N2C(=S)N(Cc3ccc(F)cc3)[C@H]3[C@H]4OC(=O)[C@@H](C[C@H]4O)[C@H]32)cc1
InChIInChI=1S/C23H24FN3O3S/c1-25(2)15-7-9-16(10-8-15)27-19-17-11-18(28)21(30-22(17)29)20(19)26(23(27)31)12-13-3-5-14(24)6-4-13/h3-10,17-21,28H,11-12H2,1-2H3/t17-,18+,19+,20+,21-/m0/s1
InChIKeyIZSVOMCQMOESOF-QSUVIHHLSA-N
MW441.53 g/mol
LogP2.54
Rot. Bonds4

About (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

(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 (PubChem CID 21175253) has the molecular formula C23H24FN3O3S and a molecular weight of 441.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID21175253
Molecular FormulaC23H24FN3O3S
Molecular Weight441.53 g/mol
Exact Mass441.15
IUPAC Name(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
SMILESCN(C)c1ccc(N2C(=S)N(Cc3ccc(F)cc3)[C@H]3[C@H]4OC(=O)[C@@H](C[C@H]4O)[C@H]32)cc1
InChIInChI=1S/C23H24FN3O3S/c1-25(2)15-7-9-16(10-8-15)27-19-17-11-18(28)21(30-22(17)29)20(19)26(23(27)31)12-13-3-5-14(24)6-4-13/h3-10,17-21,28H,11-12H2,1-2H3/t17-,18+,19+,20+,21-/m0/s1
InChIKeyIZSVOMCQMOESOF-QSUVIHHLSA-N
XLogP2.54
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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)-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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)c1ccc(N2C(=S)N(Cc3ccc(F)cc3)[C@H]3[C@H]4OC(=O)[C@@H](C[C@H]4O)[C@H]32)cc1.
What is the InChIKey of (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?
The InChIKey is IZSVOMCQMOESOF-QSUVIHHLSA-N. The full InChI is InChI=1S/C23H24FN3O3S/c1-25(2)15-7-9-16(10-8-15)27-19-17-11-18(28)21(30-22(17)29)20(19)26(23(27)31)12-13-3-5-14(24)6-4-13/h3-10,17-21,28H,11-12H2,1-2H3/t17-,18+,19+,20+,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 441.53 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 21175253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).