2-[9-oxo-11-[[2-(trifluoromethyl)phenyl]methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid

C24H27F3N2O4 — CID 110069653

IUPAC2-[9-oxo-11-[[2-(trifluoromethyl)phenyl]methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid
SMILESO=C(O)Cc1ccc2c(c1)CN(Cc1ccccc1C(F)(F)F)CC(=O)NCCCCCO2
InChIInChI=1S/C24H27F3N2O4/c25-24(26,27)20-7-3-2-6-18(20)14-29-15-19-12-17(13-23(31)32)8-9-21(19)33-11-5-1-4-10-28-22(30)16-29/h2-3,6-9,12H,1,4-5,10-11,13-16H2,(H,28,30)(H,31,32)
InChIKeyBLCZPVKYLZJVAL-UHFFFAOYSA-N
MW464.48 g/mol
LogP4.01
Rot. Bonds4

About 2-[9-oxo-11-[[2-(trifluoromethyl)phenyl]methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid

2-[9-oxo-11-[[2-(trifluoromethyl)phenyl]methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid (PubChem CID 110069653) has the molecular formula C24H27F3N2O4 and a molecular weight of 464.48 g/mol. Its IUPAC name is 2-[9-oxo-11-[[2-(trifluoromethyl)phenyl]methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid.

Molecular Properties

Compound Name2-[9-oxo-11-[[2-(trifluoromethyl)phenyl]methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid
PubChem CID110069653
Molecular FormulaC24H27F3N2O4
Molecular Weight464.48 g/mol
Exact Mass464.19
IUPAC Name2-[9-oxo-11-[[2-(trifluoromethyl)phenyl]methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid
SMILESO=C(O)Cc1ccc2c(c1)CN(Cc1ccccc1C(F)(F)F)CC(=O)NCCCCCO2
InChIInChI=1S/C24H27F3N2O4/c25-24(26,27)20-7-3-2-6-18(20)14-29-15-19-12-17(13-23(31)32)8-9-21(19)33-11-5-1-4-10-28-22(30)16-29/h2-3,6-9,12H,1,4-5,10-11,13-16H2,(H,28,30)(H,31,32)
InChIKeyBLCZPVKYLZJVAL-UHFFFAOYSA-N
XLogP4.01
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[11-[(4-methylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid
CID 110069659
2-[11-[(2,4-dimethylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid
CID 110069649
2-[11-[(4-morpholin-4-ylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid
CID 110069773
2-[11-[(1-cyclopentylindol-3-yl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid
CID 110069993
2-[3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanoylamino]acetic acid
CID 110071198
2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-(2-phenoxyethyl)acetamide
CID 110067721
11-benzyl-15-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one
CID 110067988
3-[11-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]propanoic acid
CID 110068590
11-[(2-methylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid
CID 110069582
3-[9-oxo-11-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]propanoic acid
CID 110068577
11-benzyl-15-(3-morpholin-4-yl-3-oxopropyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one
CID 175657358
3-[9-oxo-11-[(4-propan-2-ylphenyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]propanoic acid
CID 175656871

Frequently Asked Questions

What is the IUPAC name of 2-[9-oxo-11-[[2-(trifluoromethyl)phenyl]methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid?
The IUPAC name of 2-[9-oxo-11-[[2-(trifluoromethyl)phenyl]methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid (CID 110069653) is 2-[9-oxo-11-[[2-(trifluoromethyl)phenyl]methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid.
What is the SMILES notation for 2-[9-oxo-11-[[2-(trifluoromethyl)phenyl]methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid?
The canonical SMILES for 2-[9-oxo-11-[[2-(trifluoromethyl)phenyl]methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid is O=C(O)Cc1ccc2c(c1)CN(Cc1ccccc1C(F)(F)F)CC(=O)NCCCCCO2.
What is the InChIKey of 2-[9-oxo-11-[[2-(trifluoromethyl)phenyl]methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid?
The InChIKey is BLCZPVKYLZJVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O4/c25-24(26,27)20-7-3-2-6-18(20)14-29-15-19-12-17(13-23(31)32)8-9-21(19)33-11-5-1-4-10-28-22(30)16-29/h2-3,6-9,12H,1,4-5,10-11,13-16H2,(H,28,30)(H,31,32).
What are the key properties of 2-[9-oxo-11-[[2-(trifluoromethyl)phenyl]methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid?
2-[9-oxo-11-[[2-(trifluoromethyl)phenyl]methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid has a molecular weight of 464.48 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-oxo-11-[[2-(trifluoromethyl)phenyl]methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid is sourced from PubChem (CID 110069653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).