2-[(2R,4S)-4-(5-bromo-2-fluorophenyl)-7-sulfanylidene-8-(trideuteriomethyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-[(3S)-oxolan-3-yl]acetamide

C20H21BrFN3O2S — CID 161022453

IUPAC2-[(2R,4S)-4-(5-bromo-2-fluorophenyl)-7-sulfanylidene-8-(trideuteriomethyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-[(3S)-oxolan-3-yl]acetamide
SMILES[2H]C([2H])([2H])n1c(CC(=O)N[C@H]2CCOC2)c2n(c1=S)C[C@@]1(c3cc(Br)ccc3F)C[C@@H]21
InChIInChI=1S/C20H21BrFN3O2S/c1-24-16(7-17(26)23-12-4-5-27-9-12)18-14-8-20(14,10-25(18)19(24)28)13-6-11(21)2-3-15(13)22/h2-3,6,12,14H,4-5,7-10H2,1H3,(H,23,26)/t12-,14-,20+/m0/s1/i1D3
InChIKeyTYOABXWOKKVYBG-SXWVQPFNSA-N
MW469.39 g/mol
LogP3.34
Rot. Bonds5

About 2-[(2R,4S)-4-(5-bromo-2-fluorophenyl)-7-sulfanylidene-8-(trideuteriomethyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-[(3S)-oxolan-3-yl]acetamide

2-[(2R,4S)-4-(5-bromo-2-fluorophenyl)-7-sulfanylidene-8-(trideuteriomethyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-[(3S)-oxolan-3-yl]acetamide (PubChem CID 161022453) has the molecular formula C20H21BrFN3O2S and a molecular weight of 469.39 g/mol. Its IUPAC name is 2-[(2R,4S)-4-(5-bromo-2-fluorophenyl)-7-sulfanylidene-8-(trideuteriomethyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-[(3S)-oxolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[(2R,4S)-4-(5-bromo-2-fluorophenyl)-7-sulfanylidene-8-(trideuteriomethyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-[(3S)-oxolan-3-yl]acetamide
PubChem CID161022453
Molecular FormulaC20H21BrFN3O2S
Molecular Weight469.39 g/mol
Exact Mass468.07
IUPAC Name2-[(2R,4S)-4-(5-bromo-2-fluorophenyl)-7-sulfanylidene-8-(trideuteriomethyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-[(3S)-oxolan-3-yl]acetamide
SMILES[2H]C([2H])([2H])n1c(CC(=O)N[C@H]2CCOC2)c2n(c1=S)C[C@@]1(c3cc(Br)ccc3F)C[C@@H]21
InChIInChI=1S/C20H21BrFN3O2S/c1-24-16(7-17(26)23-12-4-5-27-9-12)18-14-8-20(14,10-25(18)19(24)28)13-6-11(21)2-3-15(13)22/h2-3,6,12,14H,4-5,7-10H2,1H3,(H,23,26)/t12-,14-,20+/m0/s1/i1D3
InChIKeyTYOABXWOKKVYBG-SXWVQPFNSA-N
XLogP3.34
TPSA48.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.39
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R,4S)-4-(5-bromo-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-(oxetan-3-yl)acetamide
CID 139294599
2-[(4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-(oxan-4-yl)acetamide
CID 139293961
2-[(4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-cyclohexylacetamide
CID 139293531
(6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-1-[2-[[(3R)-oxolan-3-yl]amino]ethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione;2-[(6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-[(3R)-oxolan-3-yl]acetamide;(6S)-6-(3-bromo-2,6-difluorophenyl)-1-(2-piperidin-1-ylethyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;(2R,4S)-4-(5-bromo-2-fluorophenyl)-9-(2-piperidin-1-ylethyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione;1-[(2R,4S)-4-(3-chloro-2,6-difluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]propan-2-one
CID 167630942
2-[(2R,4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-methyl-N-(oxetan-3-yl)acetamide
CID 138682691
2-[(2R,4S)-4-(3-chloro-2,6-difluorophenyl)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-[(3R)-oxolan-3-yl]acetamide
CID 138682680
2-[(6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-[(3S)-oxolan-3-yl]acetamide
CID 139293550
2-[(2R,4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 138682043
4-bromo-2-fluoro-N-(oxolan-3-yl)benzamide
CID 80713377
(2R,4S)-4-(5-bromo-2-fluorophenyl)-9-[2-(cyclopropylmethylamino)ethyl]-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione
CID 138680554
2-(3,5-difluorophenyl)-N-[(3R)-oxolan-3-yl]acetamide
CID 99928750
3-(4-bromo-2-chlorophenyl)-N-(oxolan-3-yl)propanamide
CID 172652075

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S)-4-(5-bromo-2-fluorophenyl)-7-sulfanylidene-8-(trideuteriomethyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-[(3S)-oxolan-3-yl]acetamide?
The IUPAC name of 2-[(2R,4S)-4-(5-bromo-2-fluorophenyl)-7-sulfanylidene-8-(trideuteriomethyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-[(3S)-oxolan-3-yl]acetamide (CID 161022453) is 2-[(2R,4S)-4-(5-bromo-2-fluorophenyl)-7-sulfanylidene-8-(trideuteriomethyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-[(3S)-oxolan-3-yl]acetamide.
What is the SMILES notation for 2-[(2R,4S)-4-(5-bromo-2-fluorophenyl)-7-sulfanylidene-8-(trideuteriomethyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-[(3S)-oxolan-3-yl]acetamide?
The canonical SMILES for 2-[(2R,4S)-4-(5-bromo-2-fluorophenyl)-7-sulfanylidene-8-(trideuteriomethyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-[(3S)-oxolan-3-yl]acetamide is [2H]C([2H])([2H])n1c(CC(=O)N[C@H]2CCOC2)c2n(c1=S)C[C@@]1(c3cc(Br)ccc3F)C[C@@H]21.
What is the InChIKey of 2-[(2R,4S)-4-(5-bromo-2-fluorophenyl)-7-sulfanylidene-8-(trideuteriomethyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-[(3S)-oxolan-3-yl]acetamide?
The InChIKey is TYOABXWOKKVYBG-SXWVQPFNSA-N. The full InChI is InChI=1S/C20H21BrFN3O2S/c1-24-16(7-17(26)23-12-4-5-27-9-12)18-14-8-20(14,10-25(18)19(24)28)13-6-11(21)2-3-15(13)22/h2-3,6,12,14H,4-5,7-10H2,1H3,(H,23,26)/t12-,14-,20+/m0/s1/i1D3.
What are the key properties of 2-[(2R,4S)-4-(5-bromo-2-fluorophenyl)-7-sulfanylidene-8-(trideuteriomethyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-[(3S)-oxolan-3-yl]acetamide?
2-[(2R,4S)-4-(5-bromo-2-fluorophenyl)-7-sulfanylidene-8-(trideuteriomethyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-[(3S)-oxolan-3-yl]acetamide has a molecular weight of 469.39 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S)-4-(5-bromo-2-fluorophenyl)-7-sulfanylidene-8-(trideuteriomethyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-[(3S)-oxolan-3-yl]acetamide is sourced from PubChem (CID 161022453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).