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

C21H15F4N3O5 — CID 121246794

IUPAC2-[[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
SMILESO=C(O)CNC(=O)c1c(O)c2ccc(F)c3c2n(c1=O)CC(c1ccc(C(F)(F)F)cc1)N3
InChIInChI=1S/C21H15F4N3O5/c22-12-6-5-11-17-16(12)27-13(9-1-3-10(4-2-9)21(23,24)25)8-28(17)20(33)15(18(11)31)19(32)26-7-14(29)30/h1-6,13,27,31H,7-8H2,(H,26,32)(H,29,30)
InChIKeyRBPCJZAWWYLVLB-UHFFFAOYSA-N
MW465.36 g/mol
LogP2.85
Rot. Bonds4

About 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

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 (PubChem CID 121246794) has the molecular formula C21H15F4N3O5 and a molecular weight of 465.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID121246794
Molecular FormulaC21H15F4N3O5
Molecular Weight465.36 g/mol
Exact Mass465.09
IUPAC Name2-[[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
SMILESO=C(O)CNC(=O)c1c(O)c2ccc(F)c3c2n(c1=O)CC(c1ccc(C(F)(F)F)cc1)N3
InChIInChI=1S/C21H15F4N3O5/c22-12-6-5-11-17-16(12)27-13(9-1-3-10(4-2-9)21(23,24)25)8-28(17)20(33)15(18(11)31)19(32)26-7-14(29)30/h1-6,13,27,31H,7-8H2,(H,26,32)(H,29,30)
InChIKeyRBPCJZAWWYLVLB-UHFFFAOYSA-N
XLogP2.85
TPSA120.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.36
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)CNC(=O)c1c(O)c2ccc(F)c3c2n(c1=O)CC(c1ccc(C(F)(F)F)cc1)N3.
What is the InChIKey of 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?
The InChIKey is RBPCJZAWWYLVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N3O5/c22-12-6-5-11-17-16(12)27-13(9-1-3-10(4-2-9)21(23,24)25)8-28(17)20(33)15(18(11)31)19(32)26-7-14(29)30/h1-6,13,27,31H,7-8H2,(H,26,32)(H,29,30).
What are the key properties of 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?
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 has a molecular weight of 465.36 g/mol, XLogP of 2.85, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121246794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).