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

C36H35F2N3O4 — CID 3247084

IUPACmethyl (2R,3R,6R)-4-benzoyl-3-benzyl-9-[(2,3-difluoro-4-methylphenyl)methyl]-10-(dimethylcarbamoyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(C)c(F)c4F)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C36H35F2N3O4/c1-22-15-16-25(32(38)31(22)37)20-40-28-17-26-21-41(33(42)24-13-9-6-10-14-24)36(35(44)45-4,19-23-11-7-5-8-12-23)30(26)27(28)18-29(40)34(43)39(2)3/h5-16,18,26,30H,17,19-21H2,1-4H3/t26-,30+,36+/m0/s1
InChIKeyBWROFSPELGBEIO-YAZHOLBBSA-N
MW611.69 g/mol
LogP5.39
Rot. Bonds7

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

methyl (2R,3R,6R)-4-benzoyl-3-benzyl-9-[(2,3-difluoro-4-methylphenyl)methyl]-10-(dimethylcarbamoyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (PubChem CID 3247084) has the molecular formula C36H35F2N3O4 and a molecular weight of 611.69 g/mol. Its IUPAC name is methyl (2R,3R,6R)-4-benzoyl-3-benzyl-9-[(2,3-difluoro-4-methylphenyl)methyl]-10-(dimethylcarbamoyl)-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-benzyl-9-[(2,3-difluoro-4-methylphenyl)methyl]-10-(dimethylcarbamoyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
PubChem CID3247084
Molecular FormulaC36H35F2N3O4
Molecular Weight611.69 g/mol
Exact Mass611.26
IUPAC Namemethyl (2R,3R,6R)-4-benzoyl-3-benzyl-9-[(2,3-difluoro-4-methylphenyl)methyl]-10-(dimethylcarbamoyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(C)c(F)c4F)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C36H35F2N3O4/c1-22-15-16-25(32(38)31(22)37)20-40-28-17-26-21-41(33(42)24-13-9-6-10-14-24)36(35(44)45-4,19-23-11-7-5-8-12-23)30(26)27(28)18-29(40)34(43)39(2)3/h5-16,18,26,30H,17,19-21H2,1-4H3/t26-,30+,36+/m0/s1
InChIKeyBWROFSPELGBEIO-YAZHOLBBSA-N
XLogP5.39
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.69
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2R,3R,6R)-4-benzoyl-3-benzyl-9-[(2,3-difluoro-4-methylphenyl)methyl]-10-(dimethylcarbamoyl)-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-benzyl-9-[(2,3-difluoro-4-methylphenyl)methyl]-10-(dimethylcarbamoyl)-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-benzyl-9-[(2,3-difluoro-4-methylphenyl)methyl]-10-(dimethylcarbamoyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (CID 3247084) is methyl (2R,3R,6R)-4-benzoyl-3-benzyl-9-[(2,3-difluoro-4-methylphenyl)methyl]-10-(dimethylcarbamoyl)-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-benzyl-9-[(2,3-difluoro-4-methylphenyl)methyl]-10-(dimethylcarbamoyl)-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-benzyl-9-[(2,3-difluoro-4-methylphenyl)methyl]-10-(dimethylcarbamoyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate is COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(C)c(F)c4F)c3C[C@H]2CN1C(=O)c1ccccc1.
What is the InChIKey of methyl (2R,3R,6R)-4-benzoyl-3-benzyl-9-[(2,3-difluoro-4-methylphenyl)methyl]-10-(dimethylcarbamoyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?
The InChIKey is BWROFSPELGBEIO-YAZHOLBBSA-N. The full InChI is InChI=1S/C36H35F2N3O4/c1-22-15-16-25(32(38)31(22)37)20-40-28-17-26-21-41(33(42)24-13-9-6-10-14-24)36(35(44)45-4,19-23-11-7-5-8-12-23)30(26)27(28)18-29(40)34(43)39(2)3/h5-16,18,26,30H,17,19-21H2,1-4H3/t26-,30+,36+/m0/s1.
What are the key properties of methyl (2R,3R,6R)-4-benzoyl-3-benzyl-9-[(2,3-difluoro-4-methylphenyl)methyl]-10-(dimethylcarbamoyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?
methyl (2R,3R,6R)-4-benzoyl-3-benzyl-9-[(2,3-difluoro-4-methylphenyl)methyl]-10-(dimethylcarbamoyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate has a molecular weight of 611.69 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,6R)-4-benzoyl-3-benzyl-9-[(2,3-difluoro-4-methylphenyl)methyl]-10-(dimethylcarbamoyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate is sourced from PubChem (CID 3247084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).