(1S,3S,4R,7S)-4-(2-bromo-5-methoxyphenyl)-3,7,8-trimethyl-6,9-dioxo-10-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile

C18H18BrN3O3S — CID 134578564

IUPAC(1S,3S,4R,7S)-4-(2-bromo-5-methoxyphenyl)-3,7,8-trimethyl-6,9-dioxo-10-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile
SMILESCOc1ccc(Br)c([C@@H]2N3C(=O)[C@]4(C)S[C@@]3(C[C@]2(C)C#N)C(=O)N4C)c1
InChIInChI=1S/C18H18BrN3O3S/c1-16(9-20)8-18-15(24)21(3)17(2,26-18)14(23)22(18)13(16)11-7-10(25-4)5-6-12(11)19/h5-7,13H,8H2,1-4H3/t13-,16+,17-,18-/m0/s1
InChIKeyBHQLTUOAAIAJID-NBMRYCAZSA-N
MW436.33 g/mol
LogP2.89
Rot. Bonds2

About (1S,3S,4R,7S)-4-(2-bromo-5-methoxyphenyl)-3,7,8-trimethyl-6,9-dioxo-10-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile

(1S,3S,4R,7S)-4-(2-bromo-5-methoxyphenyl)-3,7,8-trimethyl-6,9-dioxo-10-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile (PubChem CID 134578564) has the molecular formula C18H18BrN3O3S and a molecular weight of 436.33 g/mol. Its IUPAC name is (1S,3S,4R,7S)-4-(2-bromo-5-methoxyphenyl)-3,7,8-trimethyl-6,9-dioxo-10-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile.

Molecular Properties

Compound Name(1S,3S,4R,7S)-4-(2-bromo-5-methoxyphenyl)-3,7,8-trimethyl-6,9-dioxo-10-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile
PubChem CID134578564
Molecular FormulaC18H18BrN3O3S
Molecular Weight436.33 g/mol
Exact Mass435.03
IUPAC Name(1S,3S,4R,7S)-4-(2-bromo-5-methoxyphenyl)-3,7,8-trimethyl-6,9-dioxo-10-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile
SMILESCOc1ccc(Br)c([C@@H]2N3C(=O)[C@]4(C)S[C@@]3(C[C@]2(C)C#N)C(=O)N4C)c1
InChIInChI=1S/C18H18BrN3O3S/c1-16(9-20)8-18-15(24)21(3)17(2,26-18)14(23)22(18)13(16)11-7-10(25-4)5-6-12(11)19/h5-7,13H,8H2,1-4H3/t13-,16+,17-,18-/m0/s1
InChIKeyBHQLTUOAAIAJID-NBMRYCAZSA-N
XLogP2.89
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.33
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,3S,4R,7S)-4-(2-bromo-5-methoxyphenyl)-3,7,8-trimethyl-6,9-dioxo-10-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile with MolForge

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Related Compounds

(1S,3S,4S,7S)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile
CID 134578609
(1S,3S,7S)-4-(3,4-dimethylphenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile
CID 159893369
(3S)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile
CID 126565466
methyl (1S,3S,4R,7S)-4-(2-bromo-5-methoxyphenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carboxylate
CID 118440180
methyl (3S,11S,14S)-8-bromo-14,18-dimethyl-13,17-dioxo-15,16-dithia-12,18-diazapentacyclo[12.2.2.01,12.03,11.05,10]octadeca-5(10),6,8-triene-3-carboxylate
CID 126565460
(3S,4R)-4-(1,3-benzodioxol-4-yl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile;(1R,3S,4R)-4-(5-bromo-1,3-benzodioxol-4-yl)-3,7,8-trimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1R,3S,4R,7R)-4-(5-bromo-1,3-benzodioxol-4-yl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile
CID 157391138
2-[(4-methoxyphenyl)methyl]-5,7-dimethyl-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octane-7-carbonitrile
CID 171080572
(1S,3R,4R,7R)-4-(1,3-benzodioxol-5-yl)-3,11-dimethyl-6,10-dioxo-7-prop-1-en-2-yl-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile
CID 155088251
(3R)-4-(1,3-benzodioxol-4-yl)-3-iodo-7,11-dimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile
CID 154999586
3-(2-bromo-5-methoxyphenyl)oxetane
CID 172992069
1-bromo-2-[(1R)-2,2-diethylcyclopropyl]-4-methoxybenzene
CID 58558467
(1S)-6-methoxy-3,3-dimethyl-1,2-dihydroinden-1-ol
CID 79837765

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R,7S)-4-(2-bromo-5-methoxyphenyl)-3,7,8-trimethyl-6,9-dioxo-10-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile?
The IUPAC name of (1S,3S,4R,7S)-4-(2-bromo-5-methoxyphenyl)-3,7,8-trimethyl-6,9-dioxo-10-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile (CID 134578564) is (1S,3S,4R,7S)-4-(2-bromo-5-methoxyphenyl)-3,7,8-trimethyl-6,9-dioxo-10-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile.
What is the SMILES notation for (1S,3S,4R,7S)-4-(2-bromo-5-methoxyphenyl)-3,7,8-trimethyl-6,9-dioxo-10-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile?
The canonical SMILES for (1S,3S,4R,7S)-4-(2-bromo-5-methoxyphenyl)-3,7,8-trimethyl-6,9-dioxo-10-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile is COc1ccc(Br)c([C@@H]2N3C(=O)[C@]4(C)S[C@@]3(C[C@]2(C)C#N)C(=O)N4C)c1.
What is the InChIKey of (1S,3S,4R,7S)-4-(2-bromo-5-methoxyphenyl)-3,7,8-trimethyl-6,9-dioxo-10-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile?
The InChIKey is BHQLTUOAAIAJID-NBMRYCAZSA-N. The full InChI is InChI=1S/C18H18BrN3O3S/c1-16(9-20)8-18-15(24)21(3)17(2,26-18)14(23)22(18)13(16)11-7-10(25-4)5-6-12(11)19/h5-7,13H,8H2,1-4H3/t13-,16+,17-,18-/m0/s1.
What are the key properties of (1S,3S,4R,7S)-4-(2-bromo-5-methoxyphenyl)-3,7,8-trimethyl-6,9-dioxo-10-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile?
(1S,3S,4R,7S)-4-(2-bromo-5-methoxyphenyl)-3,7,8-trimethyl-6,9-dioxo-10-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile has a molecular weight of 436.33 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R,7S)-4-(2-bromo-5-methoxyphenyl)-3,7,8-trimethyl-6,9-dioxo-10-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile is sourced from PubChem (CID 134578564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).