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]acetamide

C16H15ClFN3OS — CID 138680729

IUPAC2-[(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]acetamide
SMILESCn1c(CC(N)=O)c2n(c1=S)C[C@@]1(c3cc(Cl)ccc3F)C[C@@H]21
InChIInChI=1S/C16H15ClFN3OS/c1-20-12(5-13(19)22)14-10-6-16(10,7-21(14)15(20)23)9-4-8(17)2-3-11(9)18/h2-4,10H,5-7H2,1H3,(H2,19,22)/t10-,16+/m0/s1
InChIKeyRYEQPXWKKWIZNC-MGPLVRAMSA-N
MW351.83 g/mol
LogP2.82
Rot. Bonds3

About 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]acetamide

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]acetamide (PubChem CID 138680729) has the molecular formula C16H15ClFN3OS and a molecular weight of 351.83 g/mol. Its IUPAC name is 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]acetamide.

Molecular Properties

Compound Name2-[(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]acetamide
PubChem CID138680729
Molecular FormulaC16H15ClFN3OS
Molecular Weight351.83 g/mol
Exact Mass351.06
IUPAC Name2-[(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]acetamide
SMILESCn1c(CC(N)=O)c2n(c1=S)C[C@@]1(c3cc(Cl)ccc3F)C[C@@H]21
InChIInChI=1S/C16H15ClFN3OS/c1-20-12(5-13(19)22)14-10-6-16(10,7-21(14)15(20)23)9-4-8(17)2-3-11(9)18/h2-4,10H,5-7H2,1H3,(H2,19,22)/t10-,16+/m0/s1
InChIKeyRYEQPXWKKWIZNC-MGPLVRAMSA-N
XLogP2.82
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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]-1-piperidin-1-ylethanone
CID 139293461
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
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-[(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-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 139293439
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
2-[(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]-1-morpholin-4-ylethanone
CID 139293571
(4S)-4-(5-chloro-2-fluorophenyl)-9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione
CID 134374213
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
2-[(4S)-4-(3-chloro-5-fluorophenyl)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]acetamide
CID 139293387
(2R,4S)-4-(5-chloro-2-fluorophenyl)-5,5-dideuterio-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione
CID 146223595
ethyl 2-[(2R,4S)-4-(3-chloro-5-fluorophenyl)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]acetate
CID 138680513

Frequently Asked Questions

What is the IUPAC name of 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]acetamide?
The IUPAC name of 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]acetamide (CID 138680729) is 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]acetamide.
What is the SMILES notation for 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]acetamide?
The canonical SMILES for 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]acetamide is Cn1c(CC(N)=O)c2n(c1=S)C[C@@]1(c3cc(Cl)ccc3F)C[C@@H]21.
What is the InChIKey of 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]acetamide?
The InChIKey is RYEQPXWKKWIZNC-MGPLVRAMSA-N. The full InChI is InChI=1S/C16H15ClFN3OS/c1-20-12(5-13(19)22)14-10-6-16(10,7-21(14)15(20)23)9-4-8(17)2-3-11(9)18/h2-4,10H,5-7H2,1H3,(H2,19,22)/t10-,16+/m0/s1.
What are the key properties of 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]acetamide?
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]acetamide has a molecular weight of 351.83 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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]acetamide is sourced from PubChem (CID 138680729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).