methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate

C39H39FN4O5 — CID 3247173

IUPACmethyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-[2-(5-methoxy-1H-indol-3-yl)ethyl]-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(CCc4c[nH]c5ccc(OC)cc45)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C39H39FN4O5/c1-42(2)37(46)34-20-31-33(43(34)17-16-26-22-41-32-15-14-29(48-3)19-30(26)32)18-27-23-44(36(45)25-8-6-5-7-9-25)39(35(27)31,38(47)49-4)21-24-10-12-28(40)13-11-24/h5-15,19-20,22,27,35,41H,16-18,21,23H2,1-4H3/t27-,35+,39+/m0/s1
InChIKeyMJSDISMBTXUMMO-ZZUNMJNSSA-N
MW662.76 g/mol
LogP5.63
Rot. Bonds9

About methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate

methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (PubChem CID 3247173) has the molecular formula C39H39FN4O5 and a molecular weight of 662.76 g/mol. Its IUPAC name is methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
PubChem CID3247173
Molecular FormulaC39H39FN4O5
Molecular Weight662.76 g/mol
Exact Mass662.29
IUPAC Namemethyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-[2-(5-methoxy-1H-indol-3-yl)ethyl]-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(CCc4c[nH]c5ccc(OC)cc45)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C39H39FN4O5/c1-42(2)37(46)34-20-31-33(43(34)17-16-26-22-41-32-15-14-29(48-3)19-30(26)32)18-27-23-44(36(45)25-8-6-5-7-9-25)39(35(27)31,38(47)49-4)21-24-10-12-28(40)13-11-24/h5-15,19-20,22,27,35,41H,16-18,21,23H2,1-4H3/t27-,35+,39+/m0/s1
InChIKeyMJSDISMBTXUMMO-ZZUNMJNSSA-N
XLogP5.63
TPSA96.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.76
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-[2-(5-methoxy-1H-indol-3-yl)ethyl]-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-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-[2-(5-methoxy-1H-indol-3-yl)ethyl]-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-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (CID 3247173) is methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-[2-(5-methoxy-1H-indol-3-yl)ethyl]-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-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-[2-(5-methoxy-1H-indol-3-yl)ethyl]-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-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-[2-(5-methoxy-1H-indol-3-yl)ethyl]-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(CCc4c[nH]c5ccc(OC)cc45)c3C[C@H]2CN1C(=O)c1ccccc1.
What is the InChIKey of methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?
The InChIKey is MJSDISMBTXUMMO-ZZUNMJNSSA-N. The full InChI is InChI=1S/C39H39FN4O5/c1-42(2)37(46)34-20-31-33(43(34)17-16-26-22-41-32-15-14-29(48-3)19-30(26)32)18-27-23-44(36(45)25-8-6-5-7-9-25)39(35(27)31,38(47)49-4)21-24-10-12-28(40)13-11-24/h5-15,19-20,22,27,35,41H,16-18,21,23H2,1-4H3/t27-,35+,39+/m0/s1.
What are the key properties of methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?
methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate has a molecular weight of 662.76 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate is sourced from PubChem (CID 3247173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).