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

C39H39F2N3O5 — CID 3247094

IUPACmethyl (2R,3R,6R)-4-benzoyl-9-[(2,3-difluoro-4-methylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-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)N4CCCC4)n(Cc4ccc(C)c(F)c4F)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C39H39F2N3O5/c1-24-11-14-27(35(41)34(24)40)22-43-31-19-28-23-44(36(45)26-9-5-4-6-10-26)39(38(47)49-3,21-25-12-15-29(48-2)16-13-25)33(28)30(31)20-32(43)37(46)42-17-7-8-18-42/h4-6,9-16,20,28,33H,7-8,17-19,21-23H2,1-3H3/t28-,33+,39+/m0/s1
InChIKeyIQGAWVGVJMPFPD-PYIRXZPZSA-N
MW667.75 g/mol
LogP5.93
Rot. Bonds8

About methyl (2R,3R,6R)-4-benzoyl-9-[(2,3-difluoro-4-methylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate

methyl (2R,3R,6R)-4-benzoyl-9-[(2,3-difluoro-4-methylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (PubChem CID 3247094) has the molecular formula C39H39F2N3O5 and a molecular weight of 667.75 g/mol. Its IUPAC name is methyl (2R,3R,6R)-4-benzoyl-9-[(2,3-difluoro-4-methylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,6R)-4-benzoyl-9-[(2,3-difluoro-4-methylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
PubChem CID3247094
Molecular FormulaC39H39F2N3O5
Molecular Weight667.75 g/mol
Exact Mass667.29
IUPAC Namemethyl (2R,3R,6R)-4-benzoyl-9-[(2,3-difluoro-4-methylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-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)N4CCCC4)n(Cc4ccc(C)c(F)c4F)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C39H39F2N3O5/c1-24-11-14-27(35(41)34(24)40)22-43-31-19-28-23-44(36(45)26-9-5-4-6-10-26)39(38(47)49-3,21-25-12-15-29(48-2)16-13-25)33(28)30(31)20-32(43)37(46)42-17-7-8-18-42/h4-6,9-16,20,28,33H,7-8,17-19,21-23H2,1-3H3/t28-,33+,39+/m0/s1
InChIKeyIQGAWVGVJMPFPD-PYIRXZPZSA-N
XLogP5.93
TPSA81.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.75
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (2R,3R,6R)-4-benzoyl-9-[(2,3-difluoro-4-methylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-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-9-[(2,3-difluoro-4-methylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-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-9-[(2,3-difluoro-4-methylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (CID 3247094) is methyl (2R,3R,6R)-4-benzoyl-9-[(2,3-difluoro-4-methylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-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-9-[(2,3-difluoro-4-methylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-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-9-[(2,3-difluoro-4-methylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-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)N4CCCC4)n(Cc4ccc(C)c(F)c4F)c3C[C@H]2CN1C(=O)c1ccccc1.
What is the InChIKey of methyl (2R,3R,6R)-4-benzoyl-9-[(2,3-difluoro-4-methylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?
The InChIKey is IQGAWVGVJMPFPD-PYIRXZPZSA-N. The full InChI is InChI=1S/C39H39F2N3O5/c1-24-11-14-27(35(41)34(24)40)22-43-31-19-28-23-44(36(45)26-9-5-4-6-10-26)39(38(47)49-3,21-25-12-15-29(48-2)16-13-25)33(28)30(31)20-32(43)37(46)42-17-7-8-18-42/h4-6,9-16,20,28,33H,7-8,17-19,21-23H2,1-3H3/t28-,33+,39+/m0/s1.
What are the key properties of methyl (2R,3R,6R)-4-benzoyl-9-[(2,3-difluoro-4-methylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?
methyl (2R,3R,6R)-4-benzoyl-9-[(2,3-difluoro-4-methylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate has a molecular weight of 667.75 g/mol, XLogP of 5.93, 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-9-[(2,3-difluoro-4-methylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate is sourced from PubChem (CID 3247094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).