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

C22H18F3N3O5 — CID 121247047

IUPAC2-[[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
SMILESCN1c2cccc3c(O)c(C(=O)NCC(=O)O)c(=O)n(c23)CC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H18F3N3O5/c1-27-14-4-2-3-13-18(14)28(21(33)17(19(13)31)20(32)26-9-16(29)30)10-15(27)11-5-7-12(8-6-11)22(23,24)25/h2-8,15,31H,9-10H2,1H3,(H,26,32)(H,29,30)
InChIKeyXYNURYLBAAEAGX-UHFFFAOYSA-N
MW461.40 g/mol
LogP2.73
Rot. Bonds4

About 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

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 (PubChem CID 121247047) has the molecular formula C22H18F3N3O5 and a molecular weight of 461.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID121247047
Molecular FormulaC22H18F3N3O5
Molecular Weight461.40 g/mol
Exact Mass461.12
IUPAC Name2-[[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
SMILESCN1c2cccc3c(O)c(C(=O)NCC(=O)O)c(=O)n(c23)CC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H18F3N3O5/c1-27-14-4-2-3-13-18(14)28(21(33)17(19(13)31)20(32)26-9-16(29)30)10-15(27)11-5-7-12(8-6-11)22(23,24)25/h2-8,15,31H,9-10H2,1H3,(H,26,32)(H,29,30)
InChIKeyXYNURYLBAAEAGX-UHFFFAOYSA-N
XLogP2.73
TPSA111.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.40
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
N-ethyl-7-fluoro-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-carboxamide
CID 145052149
tert-butyl 2-[[7-cyano-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]acetate
CID 121246808
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-[[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
tert-butyl 2-[[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 118982307
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
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
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-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
2-[[10-hydroxy-7-isocyano-12-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid
CID 140806579
2-[[10-hydroxy-12-oxo-2-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid
CID 118982270

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1c2cccc3c(O)c(C(=O)NCC(=O)O)c(=O)n(c23)CC1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 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?
The InChIKey is XYNURYLBAAEAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O5/c1-27-14-4-2-3-13-18(14)28(21(33)17(19(13)31)20(32)26-9-16(29)30)10-15(27)11-5-7-12(8-6-11)22(23,24)25/h2-8,15,31H,9-10H2,1H3,(H,26,32)(H,29,30).
What are the key properties of 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?
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 has a molecular weight of 461.40 g/mol, XLogP of 2.73, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121247047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).