methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-[(4-methylsulfonylphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate

C36H36FN3O6S — CID 3247261

IUPACmethyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-[(4-methylsulfonylphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(S(C)(=O)=O)cc4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C36H36FN3O6S/c1-38(2)34(42)31-19-29-30(39(31)21-24-12-16-28(17-13-24)47(4,44)45)18-26-22-40(33(41)25-8-6-5-7-9-25)36(32(26)29,35(43)46-3)20-23-10-14-27(37)15-11-23/h5-17,19,26,32H,18,20-22H2,1-4H3/t26-,32+,36+/m0/s1
InChIKeyBZEQKGPLESLWSU-IQGXZWDMSA-N
MW657.76 g/mol
LogP4.35
Rot. Bonds8

About methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-[(4-methylsulfonylphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate

methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-[(4-methylsulfonylphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (PubChem CID 3247261) has the molecular formula C36H36FN3O6S and a molecular weight of 657.76 g/mol. Its IUPAC name is methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-[(4-methylsulfonylphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-[(4-methylsulfonylphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
PubChem CID3247261
Molecular FormulaC36H36FN3O6S
Molecular Weight657.76 g/mol
Exact Mass657.23
IUPAC Namemethyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-[(4-methylsulfonylphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(S(C)(=O)=O)cc4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C36H36FN3O6S/c1-38(2)34(42)31-19-29-30(39(31)21-24-12-16-28(17-13-24)47(4,44)45)18-26-22-40(33(41)25-8-6-5-7-9-25)36(32(26)29,35(43)46-3)20-23-10-14-27(37)15-11-23/h5-17,19,26,32H,18,20-22H2,1-4H3/t26-,32+,36+/m0/s1
InChIKeyBZEQKGPLESLWSU-IQGXZWDMSA-N
XLogP4.35
TPSA105.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.76
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-[(4-methylsulfonylphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-[(4-methylsulfonylphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?
The IUPAC name of methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-[(4-methylsulfonylphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (CID 3247261) is methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-[(4-methylsulfonylphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate.
What is the SMILES notation for methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-[(4-methylsulfonylphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?
The canonical SMILES for methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-[(4-methylsulfonylphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate is COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(S(C)(=O)=O)cc4)c3C[C@H]2CN1C(=O)c1ccccc1.
What is the InChIKey of methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-[(4-methylsulfonylphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?
The InChIKey is BZEQKGPLESLWSU-IQGXZWDMSA-N. The full InChI is InChI=1S/C36H36FN3O6S/c1-38(2)34(42)31-19-29-30(39(31)21-24-12-16-28(17-13-24)47(4,44)45)18-26-22-40(33(41)25-8-6-5-7-9-25)36(32(26)29,35(43)46-3)20-23-10-14-27(37)15-11-23/h5-17,19,26,32H,18,20-22H2,1-4H3/t26-,32+,36+/m0/s1.
What are the key properties of methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-[(4-methylsulfonylphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?
methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-[(4-methylsulfonylphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate has a molecular weight of 657.76 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-[(4-methylsulfonylphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate is sourced from PubChem (CID 3247261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).