5-[[6-chloro-5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetic acid

C25H20ClF3N4O6 — CID 171932845

IUPAC5-[[6-chloro-5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccc(Oc2nc3cc(-c4cnc5c(c4)OCCN5C)c(Cl)cc3[nH]2)cc1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C23H19ClN4O4.C2HF3O2/c1-12-3-4-14(8-15(12)22(29)30)32-23-26-18-9-16(17(24)10-19(18)27-23)13-7-20-21(25-11-13)28(2)5-6-31-20;3-2(4,5)1(6)7/h3-4,7-11H,5-6H2,1-2H3,(H,26,27)(H,29,30);(H,6,7)
InChIKeyGJOAYLBDWUIKIR-UHFFFAOYSA-N
MW564.90 g/mol
LogP5.54
Rot. Bonds4

About 5-[[6-chloro-5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetic acid

5-[[6-chloro-5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 171932845) has the molecular formula C25H20ClF3N4O6 and a molecular weight of 564.90 g/mol. Its IUPAC name is 5-[[6-chloro-5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[[6-chloro-5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetic acid
PubChem CID171932845
Molecular FormulaC25H20ClF3N4O6
Molecular Weight564.90 g/mol
Exact Mass564.10
IUPAC Name5-[[6-chloro-5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccc(Oc2nc3cc(-c4cnc5c(c4)OCCN5C)c(Cl)cc3[nH]2)cc1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C23H19ClN4O4.C2HF3O2/c1-12-3-4-14(8-15(12)22(29)30)32-23-26-18-9-16(17(24)10-19(18)27-23)13-7-20-21(25-11-13)28(2)5-6-31-20;3-2(4,5)1(6)7/h3-4,7-11H,5-6H2,1-2H3,(H,26,27)(H,29,30);(H,6,7)
InChIKeyGJOAYLBDWUIKIR-UHFFFAOYSA-N
XLogP5.54
TPSA137.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.90
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-chloro-5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[[6-chloro-5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetic acid (CID 171932845) is 5-[[6-chloro-5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[[6-chloro-5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[[6-chloro-5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetic acid is Cc1ccc(Oc2nc3cc(-c4cnc5c(c4)OCCN5C)c(Cl)cc3[nH]2)cc1C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[[6-chloro-5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is GJOAYLBDWUIKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O4.C2HF3O2/c1-12-3-4-14(8-15(12)22(29)30)32-23-26-18-9-16(17(24)10-19(18)27-23)13-7-20-21(25-11-13)28(2)5-6-31-20;3-2(4,5)1(6)7/h3-4,7-11H,5-6H2,1-2H3,(H,26,27)(H,29,30);(H,6,7).
What are the key properties of 5-[[6-chloro-5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetic acid?
5-[[6-chloro-5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 564.90 g/mol, XLogP of 5.54, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-chloro-5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171932845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).