(1S,3S,4R,7S)-4-(5-bromo-2-methoxyphenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile

C18H18BrN3O3S2 — CID 118435882

IUPAC(1S,3S,4R,7S)-4-(5-bromo-2-methoxyphenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile
SMILESCOc1ccc(Br)cc1[C@@H]1N2C(=O)[C@]3(C)SS[C@@]2(C[C@]1(C)C#N)C(=O)N3C
InChIInChI=1S/C18H18BrN3O3S2/c1-16(9-20)8-18-15(24)21(3)17(2,26-27-18)14(23)22(18)13(16)11-7-10(19)5-6-12(11)25-4/h5-7,13H,8H2,1-4H3/t13-,16+,17-,18-/m0/s1
InChIKeyTWPFTGDLMTVZBW-NBMRYCAZSA-N
MW468.40 g/mol
LogP3.54
Rot. Bonds2

About (1S,3S,4R,7S)-4-(5-bromo-2-methoxyphenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile

(1S,3S,4R,7S)-4-(5-bromo-2-methoxyphenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile (PubChem CID 118435882) has the molecular formula C18H18BrN3O3S2 and a molecular weight of 468.40 g/mol. Its IUPAC name is (1S,3S,4R,7S)-4-(5-bromo-2-methoxyphenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile.

Molecular Properties

Compound Name(1S,3S,4R,7S)-4-(5-bromo-2-methoxyphenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile
PubChem CID118435882
Molecular FormulaC18H18BrN3O3S2
Molecular Weight468.40 g/mol
Exact Mass467.00
IUPAC Name(1S,3S,4R,7S)-4-(5-bromo-2-methoxyphenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile
SMILESCOc1ccc(Br)cc1[C@@H]1N2C(=O)[C@]3(C)SS[C@@]2(C[C@]1(C)C#N)C(=O)N3C
InChIInChI=1S/C18H18BrN3O3S2/c1-16(9-20)8-18-15(24)21(3)17(2,26-27-18)14(23)22(18)13(16)11-7-10(19)5-6-12(11)25-4/h5-7,13H,8H2,1-4H3/t13-,16+,17-,18-/m0/s1
InChIKeyTWPFTGDLMTVZBW-NBMRYCAZSA-N
XLogP3.54
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.40
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,3S,4R,7S)-4-(5-bromo-2-methoxyphenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R,7S)-4-(5-bromo-2-methoxyphenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile?
The IUPAC name of (1S,3S,4R,7S)-4-(5-bromo-2-methoxyphenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile (CID 118435882) is (1S,3S,4R,7S)-4-(5-bromo-2-methoxyphenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile.
What is the SMILES notation for (1S,3S,4R,7S)-4-(5-bromo-2-methoxyphenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile?
The canonical SMILES for (1S,3S,4R,7S)-4-(5-bromo-2-methoxyphenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile is COc1ccc(Br)cc1[C@@H]1N2C(=O)[C@]3(C)SS[C@@]2(C[C@]1(C)C#N)C(=O)N3C.
What is the InChIKey of (1S,3S,4R,7S)-4-(5-bromo-2-methoxyphenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile?
The InChIKey is TWPFTGDLMTVZBW-NBMRYCAZSA-N. The full InChI is InChI=1S/C18H18BrN3O3S2/c1-16(9-20)8-18-15(24)21(3)17(2,26-27-18)14(23)22(18)13(16)11-7-10(19)5-6-12(11)25-4/h5-7,13H,8H2,1-4H3/t13-,16+,17-,18-/m0/s1.
What are the key properties of (1S,3S,4R,7S)-4-(5-bromo-2-methoxyphenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile?
(1S,3S,4R,7S)-4-(5-bromo-2-methoxyphenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile has a molecular weight of 468.40 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R,7S)-4-(5-bromo-2-methoxyphenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile is sourced from PubChem (CID 118435882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).