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

C20H20ClF2N3O2S — CID 139293571

IUPAC2-[(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
SMILESCn1c(CC(=O)N2CCOCC2)c2n(c1=S)C[C@@]1(c3c(F)ccc(Cl)c3F)C[C@@H]21
InChIInChI=1S/C20H20ClF2N3O2S/c1-24-14(8-15(27)25-4-6-28-7-5-25)18-11-9-20(11,10-26(18)19(24)29)16-13(22)3-2-12(21)17(16)23/h2-3,11H,4-10H2,1H3/t11-,20-/m0/s1
InChIKeyKBRIIQFAJBMQAF-YBTHPKLGSA-N
MW439.92 g/mol
LogP3.33
Rot. Bonds3

About 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

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 (PubChem CID 139293571) has the molecular formula C20H20ClF2N3O2S and a molecular weight of 439.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID139293571
Molecular FormulaC20H20ClF2N3O2S
Molecular Weight439.92 g/mol
Exact Mass439.09
IUPAC Name2-[(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
SMILESCn1c(CC(=O)N2CCOCC2)c2n(c1=S)C[C@@]1(c3c(F)ccc(Cl)c3F)C[C@@H]21
InChIInChI=1S/C20H20ClF2N3O2S/c1-24-14(8-15(27)25-4-6-28-7-5-25)18-11-9-20(11,10-26(18)19(24)29)16-13(22)3-2-12(21)17(16)23/h2-3,11H,4-10H2,1H3/t11-,20-/m0/s1
InChIKeyKBRIIQFAJBMQAF-YBTHPKLGSA-N
XLogP3.33
TPSA39.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.92
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 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 with MolForge

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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-(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]acetamide
CID 138680729
2-[6-(2,6-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone
CID 138681261
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-[2-methyl-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone
CID 138680756
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-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-(2-chloro-6-fluorophenyl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]ethanone
CID 78785496
2-(3,4-dichlorophenyl)-1-morpholin-4-ylethanone
CID 1485657
2-(4-chloro-2-methylphenyl)-1-morpholin-4-ylethanone
CID 67968225
2-(2-chloro-6-fluoroanilino)-1-morpholin-4-ylethanone
CID 104530689

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c(CC(=O)N2CCOCC2)c2n(c1=S)C[C@@]1(c3c(F)ccc(Cl)c3F)C[C@@H]21.
What is the InChIKey of 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?
The InChIKey is KBRIIQFAJBMQAF-YBTHPKLGSA-N. The full InChI is InChI=1S/C20H20ClF2N3O2S/c1-24-14(8-15(27)25-4-6-28-7-5-25)18-11-9-20(11,10-26(18)19(24)29)16-13(22)3-2-12(21)17(16)23/h2-3,11H,4-10H2,1H3/t11-,20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 439.92 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139293571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).