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

C21H23ClFN3O2S — CID 139293961

IUPAC2-[(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
SMILESCn1c(CC(=O)NC2CCOCC2)c2n(c1=S)C[C@@]1(c3cc(Cl)ccc3F)CC21
InChIInChI=1S/C21H23ClFN3O2S/c1-25-17(9-18(27)24-13-4-6-28-7-5-13)19-15-10-21(15,11-26(19)20(25)29)14-8-12(22)2-3-16(14)23/h2-3,8,13,15H,4-7,9-11H2,1H3,(H,24,27)/t15?,21-/m1/s1
InChIKeyKHKYYRIFGYVCNH-MZVUKIKXSA-N
MW435.95 g/mol
LogP3.63
Rot. Bonds4

About 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

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 (PubChem CID 139293961) has the molecular formula C21H23ClFN3O2S and a molecular weight of 435.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID139293961
Molecular FormulaC21H23ClFN3O2S
Molecular Weight435.95 g/mol
Exact Mass435.12
IUPAC Name2-[(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
SMILESCn1c(CC(=O)NC2CCOCC2)c2n(c1=S)C[C@@]1(c3cc(Cl)ccc3F)CC21
InChIInChI=1S/C21H23ClFN3O2S/c1-25-17(9-18(27)24-13-4-6-28-7-5-13)19-15-10-21(15,11-26(19)20(25)29)14-8-12(22)2-3-16(14)23/h2-3,8,13,15H,4-7,9-11H2,1H3,(H,24,27)/t15?,21-/m1/s1
InChIKeyKHKYYRIFGYVCNH-MZVUKIKXSA-N
XLogP3.63
TPSA48.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.95
LogP ≤ 53.63
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-[(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-[(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-[(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-[(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)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-[(3R)-oxolan-3-yl]acetamide
CID 138682680
(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-[(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-[4-chloro-2-(methylaminomethyl)phenoxy]-N-(oxan-4-yl)acetamide
CID 63099859
2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-(oxan-4-yl)acetamide
CID 170456680
2-[(6S)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxan-4-ylmethyl)acetamide
CID 154638458

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c(CC(=O)NC2CCOCC2)c2n(c1=S)C[C@@]1(c3cc(Cl)ccc3F)CC21.
What is the InChIKey of 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?
The InChIKey is KHKYYRIFGYVCNH-MZVUKIKXSA-N. The full InChI is InChI=1S/C21H23ClFN3O2S/c1-25-17(9-18(27)24-13-4-6-28-7-5-13)19-15-10-21(15,11-26(19)20(25)29)14-8-12(22)2-3-16(14)23/h2-3,8,13,15H,4-7,9-11H2,1H3,(H,24,27)/t15?,21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 435.95 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139293961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).