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-methyl-N-(oxolan-3-yl)acetamide

C20H20ClF2N3O2S — CID 138680778

IUPAC2-[(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-methyl-N-(oxolan-3-yl)acetamide
SMILESCN(C(=O)Cc1[nH]c(=S)n2c1[C@@H]1C[C@]1(c1c(F)ccc(Cl)c1F)C2)C1CCOC1
InChIInChI=1S/C20H20ClF2N3O2S/c1-25(10-4-5-28-8-10)15(27)6-14-18-11-7-20(11,9-26(18)19(29)24-14)16-13(22)3-2-12(21)17(16)23/h2-3,10-11H,4-9H2,1H3,(H,24,29)/t10?,11-,20-/m0/s1
InChIKeyQMSVMRMMDWPAFA-DIFVIGSISA-N
MW439.92 g/mol
LogP3.71
Rot. Bonds4

About 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-methyl-N-(oxolan-3-yl)acetamide

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-methyl-N-(oxolan-3-yl)acetamide (PubChem CID 138680778) 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)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-methyl-N-(oxolan-3-yl)acetamide.

Molecular Properties

Compound Name2-[(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-methyl-N-(oxolan-3-yl)acetamide
PubChem CID138680778
Molecular FormulaC20H20ClF2N3O2S
Molecular Weight439.92 g/mol
Exact Mass439.09
IUPAC Name2-[(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-methyl-N-(oxolan-3-yl)acetamide
SMILESCN(C(=O)Cc1[nH]c(=S)n2c1[C@@H]1C[C@]1(c1c(F)ccc(Cl)c1F)C2)C1CCOC1
InChIInChI=1S/C20H20ClF2N3O2S/c1-25(10-4-5-28-8-10)15(27)6-14-18-11-7-20(11,9-26(18)19(29)24-14)16-13(22)3-2-12(21)17(16)23/h2-3,10-11H,4-9H2,1H3,(H,24,29)/t10?,11-,20-/m0/s1
InChIKeyQMSVMRMMDWPAFA-DIFVIGSISA-N
XLogP3.71
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.92
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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-methyl-N-(oxolan-3-yl)acetamide?
The IUPAC name of 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-methyl-N-(oxolan-3-yl)acetamide (CID 138680778) is 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-methyl-N-(oxolan-3-yl)acetamide.
What is the SMILES notation for 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-methyl-N-(oxolan-3-yl)acetamide?
The canonical SMILES for 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-methyl-N-(oxolan-3-yl)acetamide is CN(C(=O)Cc1[nH]c(=S)n2c1[C@@H]1C[C@]1(c1c(F)ccc(Cl)c1F)C2)C1CCOC1.
What is the InChIKey of 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-methyl-N-(oxolan-3-yl)acetamide?
The InChIKey is QMSVMRMMDWPAFA-DIFVIGSISA-N. The full InChI is InChI=1S/C20H20ClF2N3O2S/c1-25(10-4-5-28-8-10)15(27)6-14-18-11-7-20(11,9-26(18)19(29)24-14)16-13(22)3-2-12(21)17(16)23/h2-3,10-11H,4-9H2,1H3,(H,24,29)/t10?,11-,20-/m0/s1.
What are the key properties of 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-methyl-N-(oxolan-3-yl)acetamide?
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-methyl-N-(oxolan-3-yl)acetamide has a molecular weight of 439.92 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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-methyl-N-(oxolan-3-yl)acetamide is sourced from PubChem (CID 138680778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).