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

C40H39FN4O4 — CID 3247125

IUPACmethyl (2R,3R,6R)-4-benzoyl-3-[(4-fluorophenyl)methyl]-9-[2-(1H-indol-3-yl)ethyl]-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(CCc4c[nH]c5ccccc45)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C40H39FN4O4/c1-49-39(48)40(23-26-13-15-30(41)16-14-26)36-29(25-45(40)37(46)27-9-3-2-4-10-27)21-34-32(36)22-35(38(47)43-18-7-8-19-43)44(34)20-17-28-24-42-33-12-6-5-11-31(28)33/h2-6,9-16,22,24,29,36,42H,7-8,17-21,23,25H2,1H3/t29-,36+,40+/m0/s1
InChIKeyNUNHAEBTZDISGG-ZNIBHDIESA-N
MW658.77 g/mol
LogP6.15
Rot. Bonds8

About methyl (2R,3R,6R)-4-benzoyl-3-[(4-fluorophenyl)methyl]-9-[2-(1H-indol-3-yl)ethyl]-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-3-[(4-fluorophenyl)methyl]-9-[2-(1H-indol-3-yl)ethyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (PubChem CID 3247125) has the molecular formula C40H39FN4O4 and a molecular weight of 658.77 g/mol. Its IUPAC name is methyl (2R,3R,6R)-4-benzoyl-3-[(4-fluorophenyl)methyl]-9-[2-(1H-indol-3-yl)ethyl]-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-3-[(4-fluorophenyl)methyl]-9-[2-(1H-indol-3-yl)ethyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
PubChem CID3247125
Molecular FormulaC40H39FN4O4
Molecular Weight658.77 g/mol
Exact Mass658.30
IUPAC Namemethyl (2R,3R,6R)-4-benzoyl-3-[(4-fluorophenyl)methyl]-9-[2-(1H-indol-3-yl)ethyl]-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(CCc4c[nH]c5ccccc45)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C40H39FN4O4/c1-49-39(48)40(23-26-13-15-30(41)16-14-26)36-29(25-45(40)37(46)27-9-3-2-4-10-27)21-34-32(36)22-35(38(47)43-18-7-8-19-43)44(34)20-17-28-24-42-33-12-6-5-11-31(28)33/h2-6,9-16,22,24,29,36,42H,7-8,17-21,23,25H2,1H3/t29-,36+,40+/m0/s1
InChIKeyNUNHAEBTZDISGG-ZNIBHDIESA-N
XLogP6.15
TPSA87.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.77
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2R,3R,6R)-4-benzoyl-3-[(4-fluorophenyl)methyl]-9-[2-(1H-indol-3-yl)ethyl]-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-3-[(4-fluorophenyl)methyl]-9-[2-(1H-indol-3-yl)ethyl]-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-3-[(4-fluorophenyl)methyl]-9-[2-(1H-indol-3-yl)ethyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (CID 3247125) is methyl (2R,3R,6R)-4-benzoyl-3-[(4-fluorophenyl)methyl]-9-[2-(1H-indol-3-yl)ethyl]-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-3-[(4-fluorophenyl)methyl]-9-[2-(1H-indol-3-yl)ethyl]-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-3-[(4-fluorophenyl)methyl]-9-[2-(1H-indol-3-yl)ethyl]-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(CCc4c[nH]c5ccccc45)c3C[C@H]2CN1C(=O)c1ccccc1.
What is the InChIKey of methyl (2R,3R,6R)-4-benzoyl-3-[(4-fluorophenyl)methyl]-9-[2-(1H-indol-3-yl)ethyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?
The InChIKey is NUNHAEBTZDISGG-ZNIBHDIESA-N. The full InChI is InChI=1S/C40H39FN4O4/c1-49-39(48)40(23-26-13-15-30(41)16-14-26)36-29(25-45(40)37(46)27-9-3-2-4-10-27)21-34-32(36)22-35(38(47)43-18-7-8-19-43)44(34)20-17-28-24-42-33-12-6-5-11-31(28)33/h2-6,9-16,22,24,29,36,42H,7-8,17-21,23,25H2,1H3/t29-,36+,40+/m0/s1.
What are the key properties of methyl (2R,3R,6R)-4-benzoyl-3-[(4-fluorophenyl)methyl]-9-[2-(1H-indol-3-yl)ethyl]-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-3-[(4-fluorophenyl)methyl]-9-[2-(1H-indol-3-yl)ethyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate has a molecular weight of 658.77 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,6R)-4-benzoyl-3-[(4-fluorophenyl)methyl]-9-[2-(1H-indol-3-yl)ethyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate is sourced from PubChem (CID 3247125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).