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

C37H38FN3O6 — CID 3247169

IUPACmethyl (2R,3R,6R)-4-benzoyl-9-[(3,4-dimethoxyphenyl)methyl]-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)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(OC)c(OC)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C37H38FN3O6/c1-39(2)35(43)30-19-28-29(40(30)21-24-13-16-31(45-3)32(17-24)46-4)18-26-22-41(34(42)25-9-7-6-8-10-25)37(33(26)28,36(44)47-5)20-23-11-14-27(38)15-12-23/h6-17,19,26,33H,18,20-22H2,1-5H3/t26-,33+,37+/m0/s1
InChIKeyUXYHZAOAJFVPGU-ZZSYSKQCSA-N
MW639.72 g/mol
LogP4.96
Rot. Bonds9

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

methyl (2R,3R,6R)-4-benzoyl-9-[(3,4-dimethoxyphenyl)methyl]-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (PubChem CID 3247169) has the molecular formula C37H38FN3O6 and a molecular weight of 639.72 g/mol. Its IUPAC name is methyl (2R,3R,6R)-4-benzoyl-9-[(3,4-dimethoxyphenyl)methyl]-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)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-9-[(3,4-dimethoxyphenyl)methyl]-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
PubChem CID3247169
Molecular FormulaC37H38FN3O6
Molecular Weight639.72 g/mol
Exact Mass639.27
IUPAC Namemethyl (2R,3R,6R)-4-benzoyl-9-[(3,4-dimethoxyphenyl)methyl]-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)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(OC)c(OC)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C37H38FN3O6/c1-39(2)35(43)30-19-28-29(40(30)21-24-13-16-31(45-3)32(17-24)46-4)18-26-22-41(34(42)25-9-7-6-8-10-25)37(33(26)28,36(44)47-5)20-23-11-14-27(38)15-12-23/h6-17,19,26,33H,18,20-22H2,1-5H3/t26-,33+,37+/m0/s1
InChIKeyUXYHZAOAJFVPGU-ZZSYSKQCSA-N
XLogP4.96
TPSA90.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.72
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (2R,3R,6R)-4-benzoyl-9-[(3,4-dimethoxyphenyl)methyl]-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)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-9-[(3,4-dimethoxyphenyl)methyl]-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)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-9-[(3,4-dimethoxyphenyl)methyl]-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (CID 3247169) is methyl (2R,3R,6R)-4-benzoyl-9-[(3,4-dimethoxyphenyl)methyl]-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)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-9-[(3,4-dimethoxyphenyl)methyl]-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)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-9-[(3,4-dimethoxyphenyl)methyl]-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)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(OC)c(OC)c4)c3C[C@H]2CN1C(=O)c1ccccc1.
What is the InChIKey of methyl (2R,3R,6R)-4-benzoyl-9-[(3,4-dimethoxyphenyl)methyl]-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?
The InChIKey is UXYHZAOAJFVPGU-ZZSYSKQCSA-N. The full InChI is InChI=1S/C37H38FN3O6/c1-39(2)35(43)30-19-28-29(40(30)21-24-13-16-31(45-3)32(17-24)46-4)18-26-22-41(34(42)25-9-7-6-8-10-25)37(33(26)28,36(44)47-5)20-23-11-14-27(38)15-12-23/h6-17,19,26,33H,18,20-22H2,1-5H3/t26-,33+,37+/m0/s1.
What are the key properties of methyl (2R,3R,6R)-4-benzoyl-9-[(3,4-dimethoxyphenyl)methyl]-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?
methyl (2R,3R,6R)-4-benzoyl-9-[(3,4-dimethoxyphenyl)methyl]-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate has a molecular weight of 639.72 g/mol, XLogP of 4.96, 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-9-[(3,4-dimethoxyphenyl)methyl]-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate is sourced from PubChem (CID 3247169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).