5-[7-[4-[2-(2-bromo-5-fluorophenoxy)ethyl]phenyl]-6-[methyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid

C36H39BrFN3O5 — CID 69302995

IUPAC5-[7-[4-[2-(2-bromo-5-fluorophenoxy)ethyl]phenyl]-6-[methyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid
SMILESCN(CCc1ccccc1)C(=O)C1=C(c2ccc(CCOc3cc(F)ccc3Br)cc2)CC2CN(C(=O)CCCC(=O)O)CC1N2
InChIInChI=1S/C36H39BrFN3O5/c1-40(18-16-24-6-3-2-4-7-24)36(45)35-29(21-28-22-41(23-31(35)39-28)33(42)8-5-9-34(43)44)26-12-10-25(11-13-26)17-19-46-32-20-27(38)14-15-30(32)37/h2-4,6-7,10-15,20,28,31,39H,5,8-9,16-19,21-23H2,1H3,(H,43,44)
InChIKeyBSFLCIKQZOZDNH-UHFFFAOYSA-N
MW692.63 g/mol
LogP5.49
Rot. Bonds13

About 5-[7-[4-[2-(2-bromo-5-fluorophenoxy)ethyl]phenyl]-6-[methyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid

5-[7-[4-[2-(2-bromo-5-fluorophenoxy)ethyl]phenyl]-6-[methyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid (PubChem CID 69302995) has the molecular formula C36H39BrFN3O5 and a molecular weight of 692.63 g/mol. Its IUPAC name is 5-[7-[4-[2-(2-bromo-5-fluorophenoxy)ethyl]phenyl]-6-[methyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[7-[4-[2-(2-bromo-5-fluorophenoxy)ethyl]phenyl]-6-[methyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid
PubChem CID69302995
Molecular FormulaC36H39BrFN3O5
Molecular Weight692.63 g/mol
Exact Mass691.21
IUPAC Name5-[7-[4-[2-(2-bromo-5-fluorophenoxy)ethyl]phenyl]-6-[methyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid
SMILESCN(CCc1ccccc1)C(=O)C1=C(c2ccc(CCOc3cc(F)ccc3Br)cc2)CC2CN(C(=O)CCCC(=O)O)CC1N2
InChIInChI=1S/C36H39BrFN3O5/c1-40(18-16-24-6-3-2-4-7-24)36(45)35-29(21-28-22-41(23-31(35)39-28)33(42)8-5-9-34(43)44)26-12-10-25(11-13-26)17-19-46-32-20-27(38)14-15-30(32)37/h2-4,6-7,10-15,20,28,31,39H,5,8-9,16-19,21-23H2,1H3,(H,43,44)
InChIKeyBSFLCIKQZOZDNH-UHFFFAOYSA-N
XLogP5.49
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.63
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[7-[4-[2-(2-bromo-5-fluorophenoxy)ethyl]phenyl]-6-[methyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[7-[4-[2-(2-bromo-5-fluorophenoxy)ethyl]phenyl]-6-[methyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[7-[4-[2-(2-bromo-5-fluorophenoxy)ethyl]phenyl]-6-[methyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid (CID 69302995) is 5-[7-[4-[2-(2-bromo-5-fluorophenoxy)ethyl]phenyl]-6-[methyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[7-[4-[2-(2-bromo-5-fluorophenoxy)ethyl]phenyl]-6-[methyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[7-[4-[2-(2-bromo-5-fluorophenoxy)ethyl]phenyl]-6-[methyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid is CN(CCc1ccccc1)C(=O)C1=C(c2ccc(CCOc3cc(F)ccc3Br)cc2)CC2CN(C(=O)CCCC(=O)O)CC1N2.
What is the InChIKey of 5-[7-[4-[2-(2-bromo-5-fluorophenoxy)ethyl]phenyl]-6-[methyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid?
The InChIKey is BSFLCIKQZOZDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39BrFN3O5/c1-40(18-16-24-6-3-2-4-7-24)36(45)35-29(21-28-22-41(23-31(35)39-28)33(42)8-5-9-34(43)44)26-12-10-25(11-13-26)17-19-46-32-20-27(38)14-15-30(32)37/h2-4,6-7,10-15,20,28,31,39H,5,8-9,16-19,21-23H2,1H3,(H,43,44).
What are the key properties of 5-[7-[4-[2-(2-bromo-5-fluorophenoxy)ethyl]phenyl]-6-[methyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid?
5-[7-[4-[2-(2-bromo-5-fluorophenoxy)ethyl]phenyl]-6-[methyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid has a molecular weight of 692.63 g/mol, XLogP of 5.49, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[4-[2-(2-bromo-5-fluorophenoxy)ethyl]phenyl]-6-[methyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid is sourced from PubChem (CID 69302995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).