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

C21H16F2N4O2 — CID 69169305

IUPAC1-[4-(3-amino-7-fluoro-2,1-benzoxazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(-c3ccc(F)c4noc(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)29-27-19/h2-10H,24H2,1H3,(H2,25,26,28)
InChIKeyAMGOJVSPJJCRJQ-UHFFFAOYSA-N
MW394.38 g/mol
LogP5.31
Rot. Bonds3

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

1-[4-(3-amino-7-fluoro-2,1-benzoxazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea (PubChem CID 69169305) has the molecular formula C21H16F2N4O2 and a molecular weight of 394.38 g/mol. Its IUPAC name is 1-[4-(3-amino-7-fluoro-2,1-benzoxazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-(3-amino-7-fluoro-2,1-benzoxazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
PubChem CID69169305
Molecular FormulaC21H16F2N4O2
Molecular Weight394.38 g/mol
Exact Mass394.12
IUPAC Name1-[4-(3-amino-7-fluoro-2,1-benzoxazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(-c3ccc(F)c4noc(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)29-27-19/h2-10H,24H2,1H3,(H2,25,26,28)
InChIKeyAMGOJVSPJJCRJQ-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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Related Compounds

1-[4-(3-amino-7-methoxy-2,1-benzoxazol-4-yl)phenyl]-3-(3,5-difluorophenyl)urea
CID 69168430
1-(4-chlorophenyl)-3-(2-fluoro-5-methylphenyl)urea
CID 742689
1-[4-(3-amino-2,1-benzoxazol-4-yl)phenyl]-3-(2-fluorophenyl)urea
CID 69167605
[6-amino-5-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]-3-pyridinyl]boronic acid
CID 131735817
1-(2-fluoro-5-methylphenyl)-3-[4-[3-(hydroxymethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]urea
CID 141360769
1-[4-(3-amino-2,1-benzoxazol-4-yl)phenyl]-3-(3-fluoro-4-methylphenyl)urea
CID 69169335
1-[4-[3-amino-7-(methoxymethoxy)-1H-indazol-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 11166445
1-[4-(3-aminoisoquinolin-5-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 73295888
1-[4-(3-aminoimidazo[1,5-a]pyridin-8-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 25135144
1-[4-[4-amino-7-(2,6-difluoro-3-pyridinyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 18451082
1-[4-(3-amino-2,1-benzoxazol-4-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea
CID 69169347
1-[4-(4-amino-2-methylthieno[3,2-c]pyridin-3-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 18450937

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-7-fluoro-2,1-benzoxazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea?
The IUPAC name of 1-[4-(3-amino-7-fluoro-2,1-benzoxazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea (CID 69169305) is 1-[4-(3-amino-7-fluoro-2,1-benzoxazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea.
What is the SMILES notation for 1-[4-(3-amino-7-fluoro-2,1-benzoxazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea?
The canonical SMILES for 1-[4-(3-amino-7-fluoro-2,1-benzoxazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea is Cc1ccc(F)c(NC(=O)Nc2ccc(-c3ccc(F)c4noc(N)c34)cc2)c1.
What is the InChIKey of 1-[4-(3-amino-7-fluoro-2,1-benzoxazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea?
The InChIKey is AMGOJVSPJJCRJQ-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)29-27-19/h2-10H,24H2,1H3,(H2,25,26,28).
What are the key properties of 1-[4-(3-amino-7-fluoro-2,1-benzoxazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea?
1-[4-(3-amino-7-fluoro-2,1-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-2,1-benzoxazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea is sourced from PubChem (CID 69169305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).