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

C37H37BrFN3O5 — CID 3247127

IUPACmethyl (2R,3R,6R)-4-benzoyl-9-[2-(3-bromo-4-methoxyphenyl)ethyl]-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(CCc4ccc(OC)c(Br)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C37H37BrFN3O5/c1-40(2)35(44)31-20-28-30(41(31)17-16-23-12-15-32(46-3)29(38)18-23)19-26-22-42(34(43)25-8-6-5-7-9-25)37(33(26)28,36(45)47-4)21-24-10-13-27(39)14-11-24/h5-15,18,20,26,33H,16-17,19,21-22H2,1-4H3/t26-,33+,37+/m0/s1
InChIKeyUASPQOUICXEIES-ZZSYSKQCSA-N
MW702.62 g/mol
LogP5.91
Rot. Bonds9

About methyl (2R,3R,6R)-4-benzoyl-9-[2-(3-bromo-4-methoxyphenyl)ethyl]-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-[2-(3-bromo-4-methoxyphenyl)ethyl]-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (PubChem CID 3247127) has the molecular formula C37H37BrFN3O5 and a molecular weight of 702.62 g/mol. Its IUPAC name is methyl (2R,3R,6R)-4-benzoyl-9-[2-(3-bromo-4-methoxyphenyl)ethyl]-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-[2-(3-bromo-4-methoxyphenyl)ethyl]-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
PubChem CID3247127
Molecular FormulaC37H37BrFN3O5
Molecular Weight702.62 g/mol
Exact Mass701.19
IUPAC Namemethyl (2R,3R,6R)-4-benzoyl-9-[2-(3-bromo-4-methoxyphenyl)ethyl]-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(CCc4ccc(OC)c(Br)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C37H37BrFN3O5/c1-40(2)35(44)31-20-28-30(41(31)17-16-23-12-15-32(46-3)29(38)18-23)19-26-22-42(34(43)25-8-6-5-7-9-25)37(33(26)28,36(45)47-4)21-24-10-13-27(39)14-11-24/h5-15,18,20,26,33H,16-17,19,21-22H2,1-4H3/t26-,33+,37+/m0/s1
InChIKeyUASPQOUICXEIES-ZZSYSKQCSA-N
XLogP5.91
TPSA81.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.62
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (2R,3R,6R)-4-benzoyl-9-[2-(3-bromo-4-methoxyphenyl)ethyl]-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-[2-(3-bromo-4-methoxyphenyl)ethyl]-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-[2-(3-bromo-4-methoxyphenyl)ethyl]-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (CID 3247127) is methyl (2R,3R,6R)-4-benzoyl-9-[2-(3-bromo-4-methoxyphenyl)ethyl]-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-[2-(3-bromo-4-methoxyphenyl)ethyl]-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-[2-(3-bromo-4-methoxyphenyl)ethyl]-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(CCc4ccc(OC)c(Br)c4)c3C[C@H]2CN1C(=O)c1ccccc1.
What is the InChIKey of methyl (2R,3R,6R)-4-benzoyl-9-[2-(3-bromo-4-methoxyphenyl)ethyl]-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?
The InChIKey is UASPQOUICXEIES-ZZSYSKQCSA-N. The full InChI is InChI=1S/C37H37BrFN3O5/c1-40(2)35(44)31-20-28-30(41(31)17-16-23-12-15-32(46-3)29(38)18-23)19-26-22-42(34(43)25-8-6-5-7-9-25)37(33(26)28,36(45)47-4)21-24-10-13-27(39)14-11-24/h5-15,18,20,26,33H,16-17,19,21-22H2,1-4H3/t26-,33+,37+/m0/s1.
What are the key properties of methyl (2R,3R,6R)-4-benzoyl-9-[2-(3-bromo-4-methoxyphenyl)ethyl]-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-[2-(3-bromo-4-methoxyphenyl)ethyl]-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 702.62 g/mol, XLogP of 5.91, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,6R)-4-benzoyl-9-[2-(3-bromo-4-methoxyphenyl)ethyl]-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 3247127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).