2-[[2-(4-cyano-7-fluoro-5-methyl-6-phenyl-1,3-benzoxazol-2-yl)-2-oxoethyl]amino]acetic acid

C19H14FN3O4 — CID 68584701

IUPAC2-[[2-(4-cyano-7-fluoro-5-methyl-6-phenyl-1,3-benzoxazol-2-yl)-2-oxoethyl]amino]acetic acid
SMILESCc1c(-c2ccccc2)c(F)c2oc(C(=O)CNCC(=O)O)nc2c1C#N
InChIInChI=1S/C19H14FN3O4/c1-10-12(7-21)17-18(16(20)15(10)11-5-3-2-4-6-11)27-19(23-17)13(24)8-22-9-14(25)26/h2-6,22H,8-9H2,1H3,(H,25,26)
InChIKeyZQLMQOPROLUYBU-UHFFFAOYSA-N
MW367.34 g/mol
LogP2.67
Rot. Bonds6

About 2-[[2-(4-cyano-7-fluoro-5-methyl-6-phenyl-1,3-benzoxazol-2-yl)-2-oxoethyl]amino]acetic acid

2-[[2-(4-cyano-7-fluoro-5-methyl-6-phenyl-1,3-benzoxazol-2-yl)-2-oxoethyl]amino]acetic acid (PubChem CID 68584701) has the molecular formula C19H14FN3O4 and a molecular weight of 367.34 g/mol. Its IUPAC name is 2-[[2-(4-cyano-7-fluoro-5-methyl-6-phenyl-1,3-benzoxazol-2-yl)-2-oxoethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(4-cyano-7-fluoro-5-methyl-6-phenyl-1,3-benzoxazol-2-yl)-2-oxoethyl]amino]acetic acid
PubChem CID68584701
Molecular FormulaC19H14FN3O4
Molecular Weight367.34 g/mol
Exact Mass367.10
IUPAC Name2-[[2-(4-cyano-7-fluoro-5-methyl-6-phenyl-1,3-benzoxazol-2-yl)-2-oxoethyl]amino]acetic acid
SMILESCc1c(-c2ccccc2)c(F)c2oc(C(=O)CNCC(=O)O)nc2c1C#N
InChIInChI=1S/C19H14FN3O4/c1-10-12(7-21)17-18(16(20)15(10)11-5-3-2-4-6-11)27-19(23-17)13(24)8-22-9-14(25)26/h2-6,22H,8-9H2,1H3,(H,25,26)
InChIKeyZQLMQOPROLUYBU-UHFFFAOYSA-N
XLogP2.67
TPSA116.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.34
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-cyano-7-fluoro-5-methyl-6-phenyl-1,3-benzoxazol-2-yl)-2-oxoethyl]amino]acetic acid?
The IUPAC name of 2-[[2-(4-cyano-7-fluoro-5-methyl-6-phenyl-1,3-benzoxazol-2-yl)-2-oxoethyl]amino]acetic acid (CID 68584701) is 2-[[2-(4-cyano-7-fluoro-5-methyl-6-phenyl-1,3-benzoxazol-2-yl)-2-oxoethyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(4-cyano-7-fluoro-5-methyl-6-phenyl-1,3-benzoxazol-2-yl)-2-oxoethyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(4-cyano-7-fluoro-5-methyl-6-phenyl-1,3-benzoxazol-2-yl)-2-oxoethyl]amino]acetic acid is Cc1c(-c2ccccc2)c(F)c2oc(C(=O)CNCC(=O)O)nc2c1C#N.
What is the InChIKey of 2-[[2-(4-cyano-7-fluoro-5-methyl-6-phenyl-1,3-benzoxazol-2-yl)-2-oxoethyl]amino]acetic acid?
The InChIKey is ZQLMQOPROLUYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN3O4/c1-10-12(7-21)17-18(16(20)15(10)11-5-3-2-4-6-11)27-19(23-17)13(24)8-22-9-14(25)26/h2-6,22H,8-9H2,1H3,(H,25,26).
What are the key properties of 2-[[2-(4-cyano-7-fluoro-5-methyl-6-phenyl-1,3-benzoxazol-2-yl)-2-oxoethyl]amino]acetic acid?
2-[[2-(4-cyano-7-fluoro-5-methyl-6-phenyl-1,3-benzoxazol-2-yl)-2-oxoethyl]amino]acetic acid has a molecular weight of 367.34 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-cyano-7-fluoro-5-methyl-6-phenyl-1,3-benzoxazol-2-yl)-2-oxoethyl]amino]acetic acid is sourced from PubChem (CID 68584701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).