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

C19H19BrFN3O2S — CID 138682932

IUPAC2-[(2R,4S)-4-(5-bromo-2-fluorophenyl)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-(oxolan-3-yl)acetamide
SMILESO=C(Cc1[nH]c(=S)n2c1[C@@H]1C[C@]1(c1cc(Br)ccc1F)C2)NC1CCOC1
InChIInChI=1S/C19H19BrFN3O2S/c20-10-1-2-14(21)12(5-10)19-7-13(19)17-15(23-18(27)24(17)9-19)6-16(25)22-11-3-4-26-8-11/h1-2,5,11,13H,3-4,6-9H2,(H,22,25)(H,23,27)/t11?,13-,19+/m0/s1
InChIKeyLDJUUZMROADZNE-SHGASUJCSA-N
MW452.35 g/mol
LogP3.33
Rot. Bonds4

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

2-[(2R,4S)-4-(5-bromo-2-fluorophenyl)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-(oxolan-3-yl)acetamide (PubChem CID 138682932) has the molecular formula C19H19BrFN3O2S and a molecular weight of 452.35 g/mol. Its IUPAC name is 2-[(2R,4S)-4-(5-bromo-2-fluorophenyl)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-(oxolan-3-yl)acetamide.

Molecular Properties

Compound Name2-[(2R,4S)-4-(5-bromo-2-fluorophenyl)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-(oxolan-3-yl)acetamide
PubChem CID138682932
Molecular FormulaC19H19BrFN3O2S
Molecular Weight452.35 g/mol
Exact Mass451.04
IUPAC Name2-[(2R,4S)-4-(5-bromo-2-fluorophenyl)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-(oxolan-3-yl)acetamide
SMILESO=C(Cc1[nH]c(=S)n2c1[C@@H]1C[C@]1(c1cc(Br)ccc1F)C2)NC1CCOC1
InChIInChI=1S/C19H19BrFN3O2S/c20-10-1-2-14(21)12(5-10)19-7-13(19)17-15(23-18(27)24(17)9-19)6-16(25)22-11-3-4-26-8-11/h1-2,5,11,13H,3-4,6-9H2,(H,22,25)(H,23,27)/t11?,13-,19+/m0/s1
InChIKeyLDJUUZMROADZNE-SHGASUJCSA-N
XLogP3.33
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.35
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-(oxolan-3-yl)acetamide?
The IUPAC name of 2-[(2R,4S)-4-(5-bromo-2-fluorophenyl)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-(oxolan-3-yl)acetamide (CID 138682932) is 2-[(2R,4S)-4-(5-bromo-2-fluorophenyl)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-(oxolan-3-yl)acetamide.
What is the SMILES notation for 2-[(2R,4S)-4-(5-bromo-2-fluorophenyl)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-(oxolan-3-yl)acetamide?
The canonical SMILES for 2-[(2R,4S)-4-(5-bromo-2-fluorophenyl)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-(oxolan-3-yl)acetamide is O=C(Cc1[nH]c(=S)n2c1[C@@H]1C[C@]1(c1cc(Br)ccc1F)C2)NC1CCOC1.
What is the InChIKey of 2-[(2R,4S)-4-(5-bromo-2-fluorophenyl)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-(oxolan-3-yl)acetamide?
The InChIKey is LDJUUZMROADZNE-SHGASUJCSA-N. The full InChI is InChI=1S/C19H19BrFN3O2S/c20-10-1-2-14(21)12(5-10)19-7-13(19)17-15(23-18(27)24(17)9-19)6-16(25)22-11-3-4-26-8-11/h1-2,5,11,13H,3-4,6-9H2,(H,22,25)(H,23,27)/t11?,13-,19+/m0/s1.
What are the key properties of 2-[(2R,4S)-4-(5-bromo-2-fluorophenyl)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-(oxolan-3-yl)acetamide?
2-[(2R,4S)-4-(5-bromo-2-fluorophenyl)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-(oxolan-3-yl)acetamide has a molecular weight of 452.35 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S)-4-(5-bromo-2-fluorophenyl)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-(oxolan-3-yl)acetamide is sourced from PubChem (CID 138682932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).