[8-imidazol-1-yl-2,3-dioxo-7-(trifluoromethyl)-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-12-yl]phosphonic acid

C15H12F3N4O5P — CID 18921556

IUPAC[8-imidazol-1-yl-2,3-dioxo-7-(trifluoromethyl)-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-12-yl]phosphonic acid
SMILESO=c1[nH]c2cc(C(F)(F)F)c(-n3ccnc3)c3c2n(c1=O)C(P(=O)(O)O)CC3
InChIInChI=1S/C15H12F3N4O5P/c16-15(17,18)8-5-9-12-7(11(8)21-4-3-19-6-21)1-2-10(28(25,26)27)22(12)14(24)13(23)20-9/h3-6,10H,1-2H2,(H,20,23)(H2,25,26,27)
InChIKeyTZMNCVTWMJHHBC-UHFFFAOYSA-N
MW416.25 g/mol
LogP1.52
Rot. Bonds2

About [8-imidazol-1-yl-2,3-dioxo-7-(trifluoromethyl)-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-12-yl]phosphonic acid

[8-imidazol-1-yl-2,3-dioxo-7-(trifluoromethyl)-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-12-yl]phosphonic acid (PubChem CID 18921556) has the molecular formula C15H12F3N4O5P and a molecular weight of 416.25 g/mol. Its IUPAC name is [8-imidazol-1-yl-2,3-dioxo-7-(trifluoromethyl)-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-12-yl]phosphonic acid.

Molecular Properties

Compound Name[8-imidazol-1-yl-2,3-dioxo-7-(trifluoromethyl)-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-12-yl]phosphonic acid
PubChem CID18921556
Molecular FormulaC15H12F3N4O5P
Molecular Weight416.25 g/mol
Exact Mass416.05
IUPAC Name[8-imidazol-1-yl-2,3-dioxo-7-(trifluoromethyl)-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-12-yl]phosphonic acid
SMILESO=c1[nH]c2cc(C(F)(F)F)c(-n3ccnc3)c3c2n(c1=O)C(P(=O)(O)O)CC3
InChIInChI=1S/C15H12F3N4O5P/c16-15(17,18)8-5-9-12-7(11(8)21-4-3-19-6-21)1-2-10(28(25,26)27)22(12)14(24)13(23)20-9/h3-6,10H,1-2H2,(H,20,23)(H2,25,26,27)
InChIKeyTZMNCVTWMJHHBC-UHFFFAOYSA-N
XLogP1.52
TPSA130.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.25
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [8-imidazol-1-yl-2,3-dioxo-7-(trifluoromethyl)-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-12-yl]phosphonic acid?
The IUPAC name of [8-imidazol-1-yl-2,3-dioxo-7-(trifluoromethyl)-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-12-yl]phosphonic acid (CID 18921556) is [8-imidazol-1-yl-2,3-dioxo-7-(trifluoromethyl)-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-12-yl]phosphonic acid.
What is the SMILES notation for [8-imidazol-1-yl-2,3-dioxo-7-(trifluoromethyl)-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-12-yl]phosphonic acid?
The canonical SMILES for [8-imidazol-1-yl-2,3-dioxo-7-(trifluoromethyl)-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-12-yl]phosphonic acid is O=c1[nH]c2cc(C(F)(F)F)c(-n3ccnc3)c3c2n(c1=O)C(P(=O)(O)O)CC3.
What is the InChIKey of [8-imidazol-1-yl-2,3-dioxo-7-(trifluoromethyl)-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-12-yl]phosphonic acid?
The InChIKey is TZMNCVTWMJHHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N4O5P/c16-15(17,18)8-5-9-12-7(11(8)21-4-3-19-6-21)1-2-10(28(25,26)27)22(12)14(24)13(23)20-9/h3-6,10H,1-2H2,(H,20,23)(H2,25,26,27).
What are the key properties of [8-imidazol-1-yl-2,3-dioxo-7-(trifluoromethyl)-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-12-yl]phosphonic acid?
[8-imidazol-1-yl-2,3-dioxo-7-(trifluoromethyl)-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-12-yl]phosphonic acid has a molecular weight of 416.25 g/mol, XLogP of 1.52, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-imidazol-1-yl-2,3-dioxo-7-(trifluoromethyl)-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-12-yl]phosphonic acid is sourced from PubChem (CID 18921556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).