(3R)-1-(4-bromophenyl)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]pentane-1,4-dione

C22H26BrNO5S — CID 10973082

IUPAC(3R)-1-(4-bromophenyl)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]pentane-1,4-dione
SMILESCC(=O)[C@@H](CC(=O)c1ccc(Br)cc1)C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C22H26BrNO5S/c1-13(25)17(11-18(26)14-4-6-16(23)7-5-14)20(27)24-19-10-15-8-9-22(19,21(15,2)3)12-30(24,28)29/h4-7,15,17,19H,8-12H2,1-3H3/t15-,17-,19-,22-/m1/s1
InChIKeyALRWCKJTTZKPHW-YDVTWLGESA-N
MW496.42 g/mol
LogP3.59
Rot. Bonds5

About (3R)-1-(4-bromophenyl)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]pentane-1,4-dione

(3R)-1-(4-bromophenyl)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]pentane-1,4-dione (PubChem CID 10973082) has the molecular formula C22H26BrNO5S and a molecular weight of 496.42 g/mol. Its IUPAC name is (3R)-1-(4-bromophenyl)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]pentane-1,4-dione.

Molecular Properties

Compound Name(3R)-1-(4-bromophenyl)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]pentane-1,4-dione
PubChem CID10973082
Molecular FormulaC22H26BrNO5S
Molecular Weight496.42 g/mol
Exact Mass495.07
IUPAC Name(3R)-1-(4-bromophenyl)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]pentane-1,4-dione
SMILESCC(=O)[C@@H](CC(=O)c1ccc(Br)cc1)C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C22H26BrNO5S/c1-13(25)17(11-18(26)14-4-6-16(23)7-5-14)20(27)24-19-10-15-8-9-22(19,21(15,2)3)12-30(24,28)29/h4-7,15,17,19H,8-12H2,1-3H3/t15-,17-,19-,22-/m1/s1
InChIKeyALRWCKJTTZKPHW-YDVTWLGESA-N
XLogP3.59
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.42
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-bromophenyl)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]pentane-1,4-dione?
The IUPAC name of (3R)-1-(4-bromophenyl)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]pentane-1,4-dione (CID 10973082) is (3R)-1-(4-bromophenyl)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]pentane-1,4-dione.
What is the SMILES notation for (3R)-1-(4-bromophenyl)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]pentane-1,4-dione?
The canonical SMILES for (3R)-1-(4-bromophenyl)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]pentane-1,4-dione is CC(=O)[C@@H](CC(=O)c1ccc(Br)cc1)C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C.
What is the InChIKey of (3R)-1-(4-bromophenyl)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]pentane-1,4-dione?
The InChIKey is ALRWCKJTTZKPHW-YDVTWLGESA-N. The full InChI is InChI=1S/C22H26BrNO5S/c1-13(25)17(11-18(26)14-4-6-16(23)7-5-14)20(27)24-19-10-15-8-9-22(19,21(15,2)3)12-30(24,28)29/h4-7,15,17,19H,8-12H2,1-3H3/t15-,17-,19-,22-/m1/s1.
What are the key properties of (3R)-1-(4-bromophenyl)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]pentane-1,4-dione?
(3R)-1-(4-bromophenyl)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]pentane-1,4-dione has a molecular weight of 496.42 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-bromophenyl)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]pentane-1,4-dione is sourced from PubChem (CID 10973082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).