2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid

C16H11FN4O3 — CID 155083574

IUPAC2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid
SMILESCn1c(Nc2nc3cc(F)ccc3o2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C16H11FN4O3/c1-21-12-4-2-8(14(22)23)6-10(12)18-15(21)20-16-19-11-7-9(17)3-5-13(11)24-16/h2-7H,1H3,(H,22,23)(H,18,19,20)
InChIKeyOWHHMOUXISTJRI-UHFFFAOYSA-N
MW326.29 g/mol
LogP3.30
Rot. Bonds3

About 2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid

2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid (PubChem CID 155083574) has the molecular formula C16H11FN4O3 and a molecular weight of 326.29 g/mol. Its IUPAC name is 2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid
PubChem CID155083574
Molecular FormulaC16H11FN4O3
Molecular Weight326.29 g/mol
Exact Mass326.08
IUPAC Name2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid
SMILESCn1c(Nc2nc3cc(F)ccc3o2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C16H11FN4O3/c1-21-12-4-2-8(14(22)23)6-10(12)18-15(21)20-16-19-11-7-9(17)3-5-13(11)24-16/h2-7H,1H3,(H,22,23)(H,18,19,20)
InChIKeyOWHHMOUXISTJRI-UHFFFAOYSA-N
XLogP3.30
TPSA93.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.29
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid (CID 155083574) is 2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid is Cn1c(Nc2nc3cc(F)ccc3o2)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid?
The InChIKey is OWHHMOUXISTJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4O3/c1-21-12-4-2-8(14(22)23)6-10(12)18-15(21)20-16-19-11-7-9(17)3-5-13(11)24-16/h2-7H,1H3,(H,22,23)(H,18,19,20).
What are the key properties of 2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid?
2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid has a molecular weight of 326.29 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 155083574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).