1-[4-(3-amino-7-fluoro-1,2-benzoxazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea

C21H16F2N4O2 — CID 11429321

IUPAC1-[4-(3-amino-7-fluoro-1,2-benzoxazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(-c3ccc(F)c4onc(N)c34)cc2)c1
InChIInChI=1S/C21H16F2N4O2/c1-11-2-8-15(22)17(10-11)26-21(28)25-13-5-3-12(4-6-13)14-7-9-16(23)19-18(14)20(24)27-29-19/h2-10H,1H3,(H2,24,27)(H2,25,26,28)
InChIKeyXNBVSEDVGAYNCG-UHFFFAOYSA-N
MW394.38 g/mol
LogP5.31
Rot. Bonds3

About 1-[4-(3-amino-7-fluoro-1,2-benzoxazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea

1-[4-(3-amino-7-fluoro-1,2-benzoxazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea (PubChem CID 11429321) has the molecular formula C21H16F2N4O2 and a molecular weight of 394.38 g/mol. Its IUPAC name is 1-[4-(3-amino-7-fluoro-1,2-benzoxazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-(3-amino-7-fluoro-1,2-benzoxazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
PubChem CID11429321
Molecular FormulaC21H16F2N4O2
Molecular Weight394.38 g/mol
Exact Mass394.12
IUPAC Name1-[4-(3-amino-7-fluoro-1,2-benzoxazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(-c3ccc(F)c4onc(N)c34)cc2)c1
InChIInChI=1S/C21H16F2N4O2/c1-11-2-8-15(22)17(10-11)26-21(28)25-13-5-3-12(4-6-13)14-7-9-16(23)19-18(14)20(24)27-29-19/h2-10H,1H3,(H2,24,27)(H2,25,26,28)
InChIKeyXNBVSEDVGAYNCG-UHFFFAOYSA-N
XLogP5.31
TPSA93.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.38
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-7-fluoro-1,2-benzoxazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea?
The IUPAC name of 1-[4-(3-amino-7-fluoro-1,2-benzoxazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea (CID 11429321) is 1-[4-(3-amino-7-fluoro-1,2-benzoxazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea.
What is the SMILES notation for 1-[4-(3-amino-7-fluoro-1,2-benzoxazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea?
The canonical SMILES for 1-[4-(3-amino-7-fluoro-1,2-benzoxazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea is Cc1ccc(F)c(NC(=O)Nc2ccc(-c3ccc(F)c4onc(N)c34)cc2)c1.
What is the InChIKey of 1-[4-(3-amino-7-fluoro-1,2-benzoxazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea?
The InChIKey is XNBVSEDVGAYNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O2/c1-11-2-8-15(22)17(10-11)26-21(28)25-13-5-3-12(4-6-13)14-7-9-16(23)19-18(14)20(24)27-29-19/h2-10H,1H3,(H2,24,27)(H2,25,26,28).
What are the key properties of 1-[4-(3-amino-7-fluoro-1,2-benzoxazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea?
1-[4-(3-amino-7-fluoro-1,2-benzoxazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea has a molecular weight of 394.38 g/mol, XLogP of 5.31, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-amino-7-fluoro-1,2-benzoxazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea is sourced from PubChem (CID 11429321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).