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

C19H14ClFN4O3 — CID 67503697

IUPACmethyl 7-(2-chloro-6-fluoroanilino)-2-cyclopropyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylate
SMILESCOC(=O)c1cc2[nH]c(Nc3c(F)cccc3Cl)nc2c2nc(C3CC3)oc12
InChIInChI=1S/C19H14ClFN4O3/c1-27-18(26)9-7-12-14(15-16(9)28-17(23-15)8-5-6-8)25-19(22-12)24-13-10(20)3-2-4-11(13)21/h2-4,7-8H,5-6H2,1H3,(H2,22,24,25)
InChIKeyXOKQYISBVUDLRG-UHFFFAOYSA-N
MW400.80 g/mol
LogP4.90
Rot. Bonds4

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

methyl 7-(2-chloro-6-fluoroanilino)-2-cyclopropyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylate (PubChem CID 67503697) has the molecular formula C19H14ClFN4O3 and a molecular weight of 400.80 g/mol. Its IUPAC name is methyl 7-(2-chloro-6-fluoroanilino)-2-cyclopropyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-(2-chloro-6-fluoroanilino)-2-cyclopropyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylate
PubChem CID67503697
Molecular FormulaC19H14ClFN4O3
Molecular Weight400.80 g/mol
Exact Mass400.07
IUPAC Namemethyl 7-(2-chloro-6-fluoroanilino)-2-cyclopropyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylate
SMILESCOC(=O)c1cc2[nH]c(Nc3c(F)cccc3Cl)nc2c2nc(C3CC3)oc12
InChIInChI=1S/C19H14ClFN4O3/c1-27-18(26)9-7-12-14(15-16(9)28-17(23-15)8-5-6-8)25-19(22-12)24-13-10(20)3-2-4-11(13)21/h2-4,7-8H,5-6H2,1H3,(H2,22,24,25)
InChIKeyXOKQYISBVUDLRG-UHFFFAOYSA-N
XLogP4.90
TPSA93.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.80
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 7-(2-chloro-6-fluoroanilino)-2-cyclopropyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-(2-chloro-6-fluoroanilino)-2-cyclopropyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylate?
The IUPAC name of methyl 7-(2-chloro-6-fluoroanilino)-2-cyclopropyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylate (CID 67503697) is methyl 7-(2-chloro-6-fluoroanilino)-2-cyclopropyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylate.
What is the SMILES notation for methyl 7-(2-chloro-6-fluoroanilino)-2-cyclopropyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylate?
The canonical SMILES for methyl 7-(2-chloro-6-fluoroanilino)-2-cyclopropyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylate is COC(=O)c1cc2[nH]c(Nc3c(F)cccc3Cl)nc2c2nc(C3CC3)oc12.
What is the InChIKey of methyl 7-(2-chloro-6-fluoroanilino)-2-cyclopropyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylate?
The InChIKey is XOKQYISBVUDLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN4O3/c1-27-18(26)9-7-12-14(15-16(9)28-17(23-15)8-5-6-8)25-19(22-12)24-13-10(20)3-2-4-11(13)21/h2-4,7-8H,5-6H2,1H3,(H2,22,24,25).
What are the key properties of methyl 7-(2-chloro-6-fluoroanilino)-2-cyclopropyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylate?
methyl 7-(2-chloro-6-fluoroanilino)-2-cyclopropyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylate has a molecular weight of 400.80 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(2-chloro-6-fluoroanilino)-2-cyclopropyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylate is sourced from PubChem (CID 67503697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).