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-[(3R)-oxolan-3-yl]acetamide

C20H21BrFN3O2S — CID 138682452

IUPAC2-[(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-[(3R)-oxolan-3-yl]acetamide
SMILESCn1c(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-/m1/s1
InChIKeyTYOABXWOKKVYBG-TUXXCZFBSA-N
MW466.38 g/mol
LogP3.34
Rot. Bonds4

About 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-[(3R)-oxolan-3-yl]acetamide

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-[(3R)-oxolan-3-yl]acetamide (PubChem CID 138682452) has the molecular formula C20H21BrFN3O2S and a molecular weight of 466.38 g/mol. Its IUPAC name is 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-[(3R)-oxolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[(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-[(3R)-oxolan-3-yl]acetamide
PubChem CID138682452
Molecular FormulaC20H21BrFN3O2S
Molecular Weight466.38 g/mol
Exact Mass465.05
IUPAC Name2-[(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-[(3R)-oxolan-3-yl]acetamide
SMILESCn1c(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-/m1/s1
InChIKeyTYOABXWOKKVYBG-TUXXCZFBSA-N
XLogP3.34
TPSA48.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.38
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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Frequently Asked Questions

What is the IUPAC name of 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-[(3R)-oxolan-3-yl]acetamide?
The IUPAC name of 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-[(3R)-oxolan-3-yl]acetamide (CID 138682452) is 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-[(3R)-oxolan-3-yl]acetamide.
What is the SMILES notation for 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-[(3R)-oxolan-3-yl]acetamide?
The canonical SMILES for 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-[(3R)-oxolan-3-yl]acetamide is Cn1c(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)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-[(3R)-oxolan-3-yl]acetamide?
The InChIKey is TYOABXWOKKVYBG-TUXXCZFBSA-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-/m1/s1.
What are the key properties of 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-[(3R)-oxolan-3-yl]acetamide?
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-[(3R)-oxolan-3-yl]acetamide has a molecular weight of 466.38 g/mol, XLogP of 3.34, 4 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)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-[(3R)-oxolan-3-yl]acetamide is sourced from PubChem (CID 138682452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).