1-[7-(2-chloro-6-fluoroanilino)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazol-4-yl]ethanone

C17H12ClFN4O2 — CID 69474621

IUPAC1-[7-(2-chloro-6-fluoroanilino)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazol-4-yl]ethanone
SMILESCC(=O)c1cc2[nH]c(Nc3c(F)cccc3Cl)nc2c2nc(C)oc12
InChIInChI=1S/C17H12ClFN4O2/c1-7(24)9-6-12-14(15-16(9)25-8(2)20-15)23-17(21-12)22-13-10(18)4-3-5-11(13)19/h3-6H,1-2H3,(H2,21,22,23)
InChIKeyJBTBEKCWUARQTE-UHFFFAOYSA-N
MW358.76 g/mol
LogP4.75
Rot. Bonds3

About 1-[7-(2-chloro-6-fluoroanilino)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazol-4-yl]ethanone

1-[7-(2-chloro-6-fluoroanilino)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazol-4-yl]ethanone (PubChem CID 69474621) has the molecular formula C17H12ClFN4O2 and a molecular weight of 358.76 g/mol. Its IUPAC name is 1-[7-(2-chloro-6-fluoroanilino)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[7-(2-chloro-6-fluoroanilino)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazol-4-yl]ethanone
PubChem CID69474621
Molecular FormulaC17H12ClFN4O2
Molecular Weight358.76 g/mol
Exact Mass358.06
IUPAC Name1-[7-(2-chloro-6-fluoroanilino)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazol-4-yl]ethanone
SMILESCC(=O)c1cc2[nH]c(Nc3c(F)cccc3Cl)nc2c2nc(C)oc12
InChIInChI=1S/C17H12ClFN4O2/c1-7(24)9-6-12-14(15-16(9)25-8(2)20-15)23-17(21-12)22-13-10(18)4-3-5-11(13)19/h3-6H,1-2H3,(H2,21,22,23)
InChIKeyJBTBEKCWUARQTE-UHFFFAOYSA-N
XLogP4.75
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.76
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(2-chloro-6-fluoroanilino)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazol-4-yl]ethanone?
The IUPAC name of 1-[7-(2-chloro-6-fluoroanilino)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazol-4-yl]ethanone (CID 69474621) is 1-[7-(2-chloro-6-fluoroanilino)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazol-4-yl]ethanone.
What is the SMILES notation for 1-[7-(2-chloro-6-fluoroanilino)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazol-4-yl]ethanone?
The canonical SMILES for 1-[7-(2-chloro-6-fluoroanilino)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazol-4-yl]ethanone is CC(=O)c1cc2[nH]c(Nc3c(F)cccc3Cl)nc2c2nc(C)oc12.
What is the InChIKey of 1-[7-(2-chloro-6-fluoroanilino)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazol-4-yl]ethanone?
The InChIKey is JBTBEKCWUARQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN4O2/c1-7(24)9-6-12-14(15-16(9)25-8(2)20-15)23-17(21-12)22-13-10(18)4-3-5-11(13)19/h3-6H,1-2H3,(H2,21,22,23).
What are the key properties of 1-[7-(2-chloro-6-fluoroanilino)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazol-4-yl]ethanone?
1-[7-(2-chloro-6-fluoroanilino)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazol-4-yl]ethanone has a molecular weight of 358.76 g/mol, XLogP of 4.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(2-chloro-6-fluoroanilino)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazol-4-yl]ethanone is sourced from PubChem (CID 69474621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).