ethyl 8-bromo-10-hydroxy-12-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate

C22H17BrF3NO5 — CID 118982216

IUPACethyl 8-bromo-10-hydroxy-12-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate
SMILESCCOC(=O)c1c(O)c2c(Br)ccc3c2n(c1=O)C(Cc1ccc(C(F)(F)F)cc1)CO3
InChIInChI=1S/C22H17BrF3NO5/c1-2-31-21(30)17-19(28)16-14(23)7-8-15-18(16)27(20(17)29)13(10-32-15)9-11-3-5-12(6-4-11)22(24,25)26/h3-8,13,28H,2,9-10H2,1H3
InChIKeyFLZCHGRYLBTUBI-UHFFFAOYSA-N
MW512.28 g/mol
LogP4.84
Rot. Bonds4

About ethyl 8-bromo-10-hydroxy-12-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate

ethyl 8-bromo-10-hydroxy-12-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate (PubChem CID 118982216) has the molecular formula C22H17BrF3NO5 and a molecular weight of 512.28 g/mol. Its IUPAC name is ethyl 8-bromo-10-hydroxy-12-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate.

Molecular Properties

Compound Nameethyl 8-bromo-10-hydroxy-12-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate
PubChem CID118982216
Molecular FormulaC22H17BrF3NO5
Molecular Weight512.28 g/mol
Exact Mass511.02
IUPAC Nameethyl 8-bromo-10-hydroxy-12-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate
SMILESCCOC(=O)c1c(O)c2c(Br)ccc3c2n(c1=O)C(Cc1ccc(C(F)(F)F)cc1)CO3
InChIInChI=1S/C22H17BrF3NO5/c1-2-31-21(30)17-19(28)16-14(23)7-8-15-18(16)27(20(17)29)13(10-32-15)9-11-3-5-12(6-4-11)22(24,25)26/h3-8,13,28H,2,9-10H2,1H3
InChIKeyFLZCHGRYLBTUBI-UHFFFAOYSA-N
XLogP4.84
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.28
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 8-bromo-10-hydroxy-12-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate with MolForge

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Related Compounds

2-[[7-cyano-10-hydroxy-12-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid
CID 121246804
ethyl 4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carboxylate
CID 118978301
ethyl 2-bromo-5-(trifluoromethyl)benzoate
CID 46311281
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
ethyl 10-hydroxy-7-isocyano-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylate
CID 140806600
ethyl 5-bromo-1,3-benzodioxole-4-carboxylate
CID 131589797
ethyl 6-(trifluoromethyl)-2H-chromene-4-carboxylate
CID 118389886
ethyl N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 60636161
ethyl 5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazole-3-carboxylate
CID 162444726
ethyl 3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 5205923
ethyl 6-bromo-2-fluoro-3-(trifluoromethyl)benzoate
CID 137345888
ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyridine-3-carboxylate
CID 134185858

Frequently Asked Questions

What is the IUPAC name of ethyl 8-bromo-10-hydroxy-12-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?
The IUPAC name of ethyl 8-bromo-10-hydroxy-12-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate (CID 118982216) is ethyl 8-bromo-10-hydroxy-12-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate.
What is the SMILES notation for ethyl 8-bromo-10-hydroxy-12-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?
The canonical SMILES for ethyl 8-bromo-10-hydroxy-12-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate is CCOC(=O)c1c(O)c2c(Br)ccc3c2n(c1=O)C(Cc1ccc(C(F)(F)F)cc1)CO3.
What is the InChIKey of ethyl 8-bromo-10-hydroxy-12-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?
The InChIKey is FLZCHGRYLBTUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrF3NO5/c1-2-31-21(30)17-19(28)16-14(23)7-8-15-18(16)27(20(17)29)13(10-32-15)9-11-3-5-12(6-4-11)22(24,25)26/h3-8,13,28H,2,9-10H2,1H3.
What are the key properties of ethyl 8-bromo-10-hydroxy-12-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?
ethyl 8-bromo-10-hydroxy-12-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate has a molecular weight of 512.28 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-bromo-10-hydroxy-12-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate is sourced from PubChem (CID 118982216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).