2-[[10-hydroxy-7-methoxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid

C22H17F3N2O7 — CID 121246815

IUPAC2-[[10-hydroxy-7-methoxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid
SMILESCOc1cc2c3c(c1)c(O)c(C(=O)NCC(=O)O)c(=O)n3CC(c1ccc(C(F)(F)F)cc1)O2
InChIInChI=1S/C22H17F3N2O7/c1-33-12-6-13-18-14(7-12)34-15(10-2-4-11(5-3-10)22(23,24)25)9-27(18)21(32)17(19(13)30)20(31)26-8-16(28)29/h2-7,15,30H,8-9H2,1H3,(H,26,31)(H,28,29)
InChIKeyLCIYVZIGSMZIJQ-UHFFFAOYSA-N
MW478.38 g/mol
LogP2.68
Rot. Bonds5

About 2-[[10-hydroxy-7-methoxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid

2-[[10-hydroxy-7-methoxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid (PubChem CID 121246815) has the molecular formula C22H17F3N2O7 and a molecular weight of 478.38 g/mol. Its IUPAC name is 2-[[10-hydroxy-7-methoxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[10-hydroxy-7-methoxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid
PubChem CID121246815
Molecular FormulaC22H17F3N2O7
Molecular Weight478.38 g/mol
Exact Mass478.10
IUPAC Name2-[[10-hydroxy-7-methoxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid
SMILESCOc1cc2c3c(c1)c(O)c(C(=O)NCC(=O)O)c(=O)n3CC(c1ccc(C(F)(F)F)cc1)O2
InChIInChI=1S/C22H17F3N2O7/c1-33-12-6-13-18-14(7-12)34-15(10-2-4-11(5-3-10)22(23,24)25)9-27(18)21(32)17(19(13)30)20(31)26-8-16(28)29/h2-7,15,30H,8-9H2,1H3,(H,26,31)(H,28,29)
InChIKeyLCIYVZIGSMZIJQ-UHFFFAOYSA-N
XLogP2.68
TPSA127.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.38
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[10-hydroxy-7-methoxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid with MolForge

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Related Compounds

2-[[6-fluoro-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid
CID 121246869
2-[[10-hydroxy-12-oxo-8-(trifluoromethoxy)-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetic acid
CID 118982332
tert-butyl 2-[[7-cyano-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate
CID 130297303
2-[[6-cyano-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid
CID 121246779
tert-butyl 2-[[10-hydroxy-8-methoxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetate
CID 130297418
2-[[10-hydroxy-7-isocyano-4-methyl-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid
CID 140806581
tert-butyl 2-[[8-cyano-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetate
CID 130297357
2-[[10-hydroxy-7-isocyano-4,12-dioxo-3-[4-(trifluoromethyl)phenyl]-4λ4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid
CID 140806597
2-[[10-hydroxy-4-methyl-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid
CID 121247047
2-[[6-fluoro-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid
CID 121246794
2-[[8-bromo-3-(4-bromophenyl)-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetic acid
CID 118981964
tert-butyl 2-[[7-bromo-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate
CID 118982167

Frequently Asked Questions

What is the IUPAC name of 2-[[10-hydroxy-7-methoxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[10-hydroxy-7-methoxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid (CID 121246815) is 2-[[10-hydroxy-7-methoxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[10-hydroxy-7-methoxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[10-hydroxy-7-methoxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid is COc1cc2c3c(c1)c(O)c(C(=O)NCC(=O)O)c(=O)n3CC(c1ccc(C(F)(F)F)cc1)O2.
What is the InChIKey of 2-[[10-hydroxy-7-methoxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid?
The InChIKey is LCIYVZIGSMZIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O7/c1-33-12-6-13-18-14(7-12)34-15(10-2-4-11(5-3-10)22(23,24)25)9-27(18)21(32)17(19(13)30)20(31)26-8-16(28)29/h2-7,15,30H,8-9H2,1H3,(H,26,31)(H,28,29).
What are the key properties of 2-[[10-hydroxy-7-methoxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid?
2-[[10-hydroxy-7-methoxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid has a molecular weight of 478.38 g/mol, XLogP of 2.68, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[10-hydroxy-7-methoxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid is sourced from PubChem (CID 121246815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).