7-(2-chloro-6-fluoroanilino)-2-cyclopropyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylic acid

C18H12ClFN4O3 — CID 67502992

IUPAC7-(2-chloro-6-fluoroanilino)-2-cyclopropyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylic acid
SMILESO=C(O)c1cc2[nH]c(Nc3c(F)cccc3Cl)nc2c2nc(C3CC3)oc12
InChIInChI=1S/C18H12ClFN4O3/c19-9-2-1-3-10(20)12(9)23-18-21-11-6-8(17(25)26)15-14(13(11)24-18)22-16(27-15)7-4-5-7/h1-3,6-7H,4-5H2,(H,25,26)(H2,21,23,24)
InChIKeyZQTBCINSWFXCRB-UHFFFAOYSA-N
MW386.77 g/mol
LogP4.82
Rot. Bonds4

About 7-(2-chloro-6-fluoroanilino)-2-cyclopropyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylic acid

7-(2-chloro-6-fluoroanilino)-2-cyclopropyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylic acid (PubChem CID 67502992) has the molecular formula C18H12ClFN4O3 and a molecular weight of 386.77 g/mol. Its IUPAC name is 7-(2-chloro-6-fluoroanilino)-2-cyclopropyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylic acid.

Molecular Properties

Compound Name7-(2-chloro-6-fluoroanilino)-2-cyclopropyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylic acid
PubChem CID67502992
Molecular FormulaC18H12ClFN4O3
Molecular Weight386.77 g/mol
Exact Mass386.06
IUPAC Name7-(2-chloro-6-fluoroanilino)-2-cyclopropyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylic acid
SMILESO=C(O)c1cc2[nH]c(Nc3c(F)cccc3Cl)nc2c2nc(C3CC3)oc12
InChIInChI=1S/C18H12ClFN4O3/c19-9-2-1-3-10(20)12(9)23-18-21-11-6-8(17(25)26)15-14(13(11)24-18)22-16(27-15)7-4-5-7/h1-3,6-7H,4-5H2,(H,25,26)(H2,21,23,24)
InChIKeyZQTBCINSWFXCRB-UHFFFAOYSA-N
XLogP4.82
TPSA104.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.77
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-6-fluoroanilino)-2-cyclopropyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylic acid?
The IUPAC name of 7-(2-chloro-6-fluoroanilino)-2-cyclopropyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylic acid (CID 67502992) is 7-(2-chloro-6-fluoroanilino)-2-cyclopropyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylic acid.
What is the SMILES notation for 7-(2-chloro-6-fluoroanilino)-2-cyclopropyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylic acid?
The canonical SMILES for 7-(2-chloro-6-fluoroanilino)-2-cyclopropyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylic acid is O=C(O)c1cc2[nH]c(Nc3c(F)cccc3Cl)nc2c2nc(C3CC3)oc12.
What is the InChIKey of 7-(2-chloro-6-fluoroanilino)-2-cyclopropyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylic acid?
The InChIKey is ZQTBCINSWFXCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN4O3/c19-9-2-1-3-10(20)12(9)23-18-21-11-6-8(17(25)26)15-14(13(11)24-18)22-16(27-15)7-4-5-7/h1-3,6-7H,4-5H2,(H,25,26)(H2,21,23,24).
What are the key properties of 7-(2-chloro-6-fluoroanilino)-2-cyclopropyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylic acid?
7-(2-chloro-6-fluoroanilino)-2-cyclopropyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylic acid has a molecular weight of 386.77 g/mol, XLogP of 4.82, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-6-fluoroanilino)-2-cyclopropyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylic acid is sourced from PubChem (CID 67502992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).