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

C37H36F3N3O6 — CID 3247113

IUPACmethyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-methoxyphenyl)methyl]-9-[[4-(trifluoromethoxy)phenyl]methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(OC(F)(F)F)cc4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C37H36F3N3O6/c1-41(2)34(45)31-19-29-30(42(31)21-24-12-16-28(17-13-24)49-37(38,39)40)18-26-22-43(33(44)25-8-6-5-7-9-25)36(32(26)29,35(46)48-4)20-23-10-14-27(47-3)15-11-23/h5-17,19,26,32H,18,20-22H2,1-4H3/t26-,32+,36+/m0/s1
InChIKeyXNFNZYZDXSOHLL-IQGXZWDMSA-N
MW675.70 g/mol
LogP5.71
Rot. Bonds9

About methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-methoxyphenyl)methyl]-9-[[4-(trifluoromethoxy)phenyl]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-methoxyphenyl)methyl]-9-[[4-(trifluoromethoxy)phenyl]methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (PubChem CID 3247113) has the molecular formula C37H36F3N3O6 and a molecular weight of 675.70 g/mol. Its IUPAC name is methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-methoxyphenyl)methyl]-9-[[4-(trifluoromethoxy)phenyl]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-methoxyphenyl)methyl]-9-[[4-(trifluoromethoxy)phenyl]methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
PubChem CID3247113
Molecular FormulaC37H36F3N3O6
Molecular Weight675.70 g/mol
Exact Mass675.26
IUPAC Namemethyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-methoxyphenyl)methyl]-9-[[4-(trifluoromethoxy)phenyl]methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(OC(F)(F)F)cc4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C37H36F3N3O6/c1-41(2)34(45)31-19-29-30(42(31)21-24-12-16-28(17-13-24)49-37(38,39)40)18-26-22-43(33(44)25-8-6-5-7-9-25)36(32(26)29,35(46)48-4)20-23-10-14-27(47-3)15-11-23/h5-17,19,26,32H,18,20-22H2,1-4H3/t26-,32+,36+/m0/s1
InChIKeyXNFNZYZDXSOHLL-IQGXZWDMSA-N
XLogP5.71
TPSA90.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.70
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-methoxyphenyl)methyl]-9-[[4-(trifluoromethoxy)phenyl]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-methoxyphenyl)methyl]-9-[[4-(trifluoromethoxy)phenyl]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-methoxyphenyl)methyl]-9-[[4-(trifluoromethoxy)phenyl]methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (CID 3247113) is methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-methoxyphenyl)methyl]-9-[[4-(trifluoromethoxy)phenyl]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-methoxyphenyl)methyl]-9-[[4-(trifluoromethoxy)phenyl]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-methoxyphenyl)methyl]-9-[[4-(trifluoromethoxy)phenyl]methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate is COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(OC(F)(F)F)cc4)c3C[C@H]2CN1C(=O)c1ccccc1.
What is the InChIKey of methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-methoxyphenyl)methyl]-9-[[4-(trifluoromethoxy)phenyl]methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?
The InChIKey is XNFNZYZDXSOHLL-IQGXZWDMSA-N. The full InChI is InChI=1S/C37H36F3N3O6/c1-41(2)34(45)31-19-29-30(42(31)21-24-12-16-28(17-13-24)49-37(38,39)40)18-26-22-43(33(44)25-8-6-5-7-9-25)36(32(26)29,35(46)48-4)20-23-10-14-27(47-3)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-methoxyphenyl)methyl]-9-[[4-(trifluoromethoxy)phenyl]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-methoxyphenyl)methyl]-9-[[4-(trifluoromethoxy)phenyl]methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate has a molecular weight of 675.70 g/mol, XLogP of 5.71, 9 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-methoxyphenyl)methyl]-9-[[4-(trifluoromethoxy)phenyl]methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate is sourced from PubChem (CID 3247113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).