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

C39H37F2N3O6 — CID 3247243

IUPACmethyl (2R,3R,6R)-4-benzoyl-9-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(4-fluorophenyl)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(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4cc(F)cc5c4OCOC5)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C39H37F2N3O6/c1-48-38(47)39(19-24-9-11-29(40)12-10-24)34-26(21-44(39)36(45)25-7-3-2-4-8-25)17-32-31(34)18-33(37(46)42-13-5-6-14-42)43(32)20-27-15-30(41)16-28-22-49-23-50-35(27)28/h2-4,7-12,15-16,18,26,34H,5-6,13-14,17,19-23H2,1H3/t26-,34+,39+/m0/s1
InChIKeyBFHYULQDPAECKI-ZTKNDDPJSA-N
MW681.74 g/mol
LogP5.48
Rot. Bonds7

About methyl (2R,3R,6R)-4-benzoyl-9-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(4-fluorophenyl)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-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(4-fluorophenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (PubChem CID 3247243) has the molecular formula C39H37F2N3O6 and a molecular weight of 681.74 g/mol. Its IUPAC name is methyl (2R,3R,6R)-4-benzoyl-9-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(4-fluorophenyl)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-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(4-fluorophenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
PubChem CID3247243
Molecular FormulaC39H37F2N3O6
Molecular Weight681.74 g/mol
Exact Mass681.27
IUPAC Namemethyl (2R,3R,6R)-4-benzoyl-9-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(4-fluorophenyl)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(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4cc(F)cc5c4OCOC5)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C39H37F2N3O6/c1-48-38(47)39(19-24-9-11-29(40)12-10-24)34-26(21-44(39)36(45)25-7-3-2-4-8-25)17-32-31(34)18-33(37(46)42-13-5-6-14-42)43(32)20-27-15-30(41)16-28-22-49-23-50-35(27)28/h2-4,7-12,15-16,18,26,34H,5-6,13-14,17,19-23H2,1H3/t26-,34+,39+/m0/s1
InChIKeyBFHYULQDPAECKI-ZTKNDDPJSA-N
XLogP5.48
TPSA90.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.74
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (2R,3R,6R)-4-benzoyl-9-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(4-fluorophenyl)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-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(4-fluorophenyl)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-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(4-fluorophenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (CID 3247243) is methyl (2R,3R,6R)-4-benzoyl-9-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(4-fluorophenyl)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-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(4-fluorophenyl)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-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(4-fluorophenyl)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(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4cc(F)cc5c4OCOC5)c3C[C@H]2CN1C(=O)c1ccccc1.
What is the InChIKey of methyl (2R,3R,6R)-4-benzoyl-9-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(4-fluorophenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?
The InChIKey is BFHYULQDPAECKI-ZTKNDDPJSA-N. The full InChI is InChI=1S/C39H37F2N3O6/c1-48-38(47)39(19-24-9-11-29(40)12-10-24)34-26(21-44(39)36(45)25-7-3-2-4-8-25)17-32-31(34)18-33(37(46)42-13-5-6-14-42)43(32)20-27-15-30(41)16-28-22-49-23-50-35(27)28/h2-4,7-12,15-16,18,26,34H,5-6,13-14,17,19-23H2,1H3/t26-,34+,39+/m0/s1.
What are the key properties of methyl (2R,3R,6R)-4-benzoyl-9-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(4-fluorophenyl)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-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(4-fluorophenyl)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 681.74 g/mol, XLogP of 5.48, 7 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-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(4-fluorophenyl)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 3247243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).