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

C38H35F4N3O5 — CID 3247121

IUPACmethyl (2R,3R,6R)-4-benzoyl-3-[(4-fluorophenyl)methyl]-10-(pyrrolidine-1-carbonyl)-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(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccc(OC(F)(F)F)cc4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C38H35F4N3O5/c1-49-36(48)37(21-24-9-13-28(39)14-10-24)33-27(23-45(37)34(46)26-7-3-2-4-8-26)19-31-30(33)20-32(35(47)43-17-5-6-18-43)44(31)22-25-11-15-29(16-12-25)50-38(40,41)42/h2-4,7-16,20,27,33H,5-6,17-19,21-23H2,1H3/t27-,33+,37+/m0/s1
InChIKeyQOKMCYCCJICRHC-BZZCMJIQSA-N
MW689.71 g/mol
LogP6.38
Rot. Bonds8

About methyl (2R,3R,6R)-4-benzoyl-3-[(4-fluorophenyl)methyl]-10-(pyrrolidine-1-carbonyl)-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-3-[(4-fluorophenyl)methyl]-10-(pyrrolidine-1-carbonyl)-9-[[4-(trifluoromethoxy)phenyl]methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (PubChem CID 3247121) has the molecular formula C38H35F4N3O5 and a molecular weight of 689.71 g/mol. Its IUPAC name is methyl (2R,3R,6R)-4-benzoyl-3-[(4-fluorophenyl)methyl]-10-(pyrrolidine-1-carbonyl)-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-3-[(4-fluorophenyl)methyl]-10-(pyrrolidine-1-carbonyl)-9-[[4-(trifluoromethoxy)phenyl]methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
PubChem CID3247121
Molecular FormulaC38H35F4N3O5
Molecular Weight689.71 g/mol
Exact Mass689.25
IUPAC Namemethyl (2R,3R,6R)-4-benzoyl-3-[(4-fluorophenyl)methyl]-10-(pyrrolidine-1-carbonyl)-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(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccc(OC(F)(F)F)cc4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C38H35F4N3O5/c1-49-36(48)37(21-24-9-13-28(39)14-10-24)33-27(23-45(37)34(46)26-7-3-2-4-8-26)19-31-30(33)20-32(35(47)43-17-5-6-18-43)44(31)22-25-11-15-29(16-12-25)50-38(40,41)42/h2-4,7-16,20,27,33H,5-6,17-19,21-23H2,1H3/t27-,33+,37+/m0/s1
InChIKeyQOKMCYCCJICRHC-BZZCMJIQSA-N
XLogP6.38
TPSA81.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.71
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (2R,3R,6R)-4-benzoyl-3-[(4-fluorophenyl)methyl]-10-(pyrrolidine-1-carbonyl)-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-3-[(4-fluorophenyl)methyl]-10-(pyrrolidine-1-carbonyl)-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-3-[(4-fluorophenyl)methyl]-10-(pyrrolidine-1-carbonyl)-9-[[4-(trifluoromethoxy)phenyl]methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (CID 3247121) is methyl (2R,3R,6R)-4-benzoyl-3-[(4-fluorophenyl)methyl]-10-(pyrrolidine-1-carbonyl)-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-3-[(4-fluorophenyl)methyl]-10-(pyrrolidine-1-carbonyl)-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-3-[(4-fluorophenyl)methyl]-10-(pyrrolidine-1-carbonyl)-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(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccc(OC(F)(F)F)cc4)c3C[C@H]2CN1C(=O)c1ccccc1.
What is the InChIKey of methyl (2R,3R,6R)-4-benzoyl-3-[(4-fluorophenyl)methyl]-10-(pyrrolidine-1-carbonyl)-9-[[4-(trifluoromethoxy)phenyl]methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?
The InChIKey is QOKMCYCCJICRHC-BZZCMJIQSA-N. The full InChI is InChI=1S/C38H35F4N3O5/c1-49-36(48)37(21-24-9-13-28(39)14-10-24)33-27(23-45(37)34(46)26-7-3-2-4-8-26)19-31-30(33)20-32(35(47)43-17-5-6-18-43)44(31)22-25-11-15-29(16-12-25)50-38(40,41)42/h2-4,7-16,20,27,33H,5-6,17-19,21-23H2,1H3/t27-,33+,37+/m0/s1.
What are the key properties of methyl (2R,3R,6R)-4-benzoyl-3-[(4-fluorophenyl)methyl]-10-(pyrrolidine-1-carbonyl)-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-3-[(4-fluorophenyl)methyl]-10-(pyrrolidine-1-carbonyl)-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 689.71 g/mol, XLogP of 6.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,6R)-4-benzoyl-3-[(4-fluorophenyl)methyl]-10-(pyrrolidine-1-carbonyl)-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 3247121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).