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

C38H37FN4O5 — CID 50919303

IUPACmethyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-[2-(5-hydroxy-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(O)cc45)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C38H37FN4O5/c1-41(2)36(46)33-19-30-32(42(33)16-15-25-21-40-31-14-13-28(44)18-29(25)31)17-26-22-43(35(45)24-7-5-4-6-8-24)38(34(26)30,37(47)48-3)20-23-9-11-27(39)12-10-23/h4-14,18-19,21,26,34,40,44H,15-17,20,22H2,1-3H3/t26-,34+,38+/m0/s1
InChIKeyBHNRTJFRZQKUAM-RKYPFMDZSA-N
MW648.74 g/mol
LogP5.32
Rot. Bonds8

About methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-[2-(5-hydroxy-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-hydroxy-1H-indol-3-yl)ethyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (PubChem CID 50919303) has the molecular formula C38H37FN4O5 and a molecular weight of 648.74 g/mol. Its IUPAC name is methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-[2-(5-hydroxy-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-hydroxy-1H-indol-3-yl)ethyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
PubChem CID50919303
Molecular FormulaC38H37FN4O5
Molecular Weight648.74 g/mol
Exact Mass648.27
IUPAC Namemethyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-[2-(5-hydroxy-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(O)cc45)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C38H37FN4O5/c1-41(2)36(46)33-19-30-32(42(33)16-15-25-21-40-31-14-13-28(44)18-29(25)31)17-26-22-43(35(45)24-7-5-4-6-8-24)38(34(26)30,37(47)48-3)20-23-9-11-27(39)12-10-23/h4-14,18-19,21,26,34,40,44H,15-17,20,22H2,1-3H3/t26-,34+,38+/m0/s1
InChIKeyBHNRTJFRZQKUAM-RKYPFMDZSA-N
XLogP5.32
TPSA107.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.74
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-[2-(5-hydroxy-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-hydroxy-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-hydroxy-1H-indol-3-yl)ethyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (CID 50919303) is methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-[2-(5-hydroxy-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-hydroxy-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-hydroxy-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(O)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-hydroxy-1H-indol-3-yl)ethyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?
The InChIKey is BHNRTJFRZQKUAM-RKYPFMDZSA-N. The full InChI is InChI=1S/C38H37FN4O5/c1-41(2)36(46)33-19-30-32(42(33)16-15-25-21-40-31-14-13-28(44)18-29(25)31)17-26-22-43(35(45)24-7-5-4-6-8-24)38(34(26)30,37(47)48-3)20-23-9-11-27(39)12-10-23/h4-14,18-19,21,26,34,40,44H,15-17,20,22H2,1-3H3/t26-,34+,38+/m0/s1.
What are the key properties of methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-[2-(5-hydroxy-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-hydroxy-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 648.74 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 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-hydroxy-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 50919303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).