1-[4-(3-amino-2,1-benzoxazol-4-yl)phenyl]-3-(2-fluorophenyl)urea

C20H15FN4O2 — CID 69167605

IUPAC1-[4-(3-amino-2,1-benzoxazol-4-yl)phenyl]-3-(2-fluorophenyl)urea
SMILESNc1onc2cccc(-c3ccc(NC(=O)Nc4ccccc4F)cc3)c12
InChIInChI=1S/C20H15FN4O2/c21-15-5-1-2-6-16(15)24-20(26)23-13-10-8-12(9-11-13)14-4-3-7-17-18(14)19(22)27-25-17/h1-11H,22H2,(H2,23,24,26)
InChIKeyMVAFEJDPKOEESY-UHFFFAOYSA-N
MW362.36 g/mol
LogP4.86
Rot. Bonds3

About 1-[4-(3-amino-2,1-benzoxazol-4-yl)phenyl]-3-(2-fluorophenyl)urea

1-[4-(3-amino-2,1-benzoxazol-4-yl)phenyl]-3-(2-fluorophenyl)urea (PubChem CID 69167605) has the molecular formula C20H15FN4O2 and a molecular weight of 362.36 g/mol. Its IUPAC name is 1-[4-(3-amino-2,1-benzoxazol-4-yl)phenyl]-3-(2-fluorophenyl)urea.

Molecular Properties

Compound Name1-[4-(3-amino-2,1-benzoxazol-4-yl)phenyl]-3-(2-fluorophenyl)urea
PubChem CID69167605
Molecular FormulaC20H15FN4O2
Molecular Weight362.36 g/mol
Exact Mass362.12
IUPAC Name1-[4-(3-amino-2,1-benzoxazol-4-yl)phenyl]-3-(2-fluorophenyl)urea
SMILESNc1onc2cccc(-c3ccc(NC(=O)Nc4ccccc4F)cc3)c12
InChIInChI=1S/C20H15FN4O2/c21-15-5-1-2-6-16(15)24-20(26)23-13-10-8-12(9-11-13)14-4-3-7-17-18(14)19(22)27-25-17/h1-11H,22H2,(H2,23,24,26)
InChIKeyMVAFEJDPKOEESY-UHFFFAOYSA-N
XLogP4.86
TPSA93.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 54.86
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-2,1-benzoxazol-4-yl)phenyl]-3-(2-fluorophenyl)urea?
The IUPAC name of 1-[4-(3-amino-2,1-benzoxazol-4-yl)phenyl]-3-(2-fluorophenyl)urea (CID 69167605) is 1-[4-(3-amino-2,1-benzoxazol-4-yl)phenyl]-3-(2-fluorophenyl)urea.
What is the SMILES notation for 1-[4-(3-amino-2,1-benzoxazol-4-yl)phenyl]-3-(2-fluorophenyl)urea?
The canonical SMILES for 1-[4-(3-amino-2,1-benzoxazol-4-yl)phenyl]-3-(2-fluorophenyl)urea is Nc1onc2cccc(-c3ccc(NC(=O)Nc4ccccc4F)cc3)c12.
What is the InChIKey of 1-[4-(3-amino-2,1-benzoxazol-4-yl)phenyl]-3-(2-fluorophenyl)urea?
The InChIKey is MVAFEJDPKOEESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O2/c21-15-5-1-2-6-16(15)24-20(26)23-13-10-8-12(9-11-13)14-4-3-7-17-18(14)19(22)27-25-17/h1-11H,22H2,(H2,23,24,26).
What are the key properties of 1-[4-(3-amino-2,1-benzoxazol-4-yl)phenyl]-3-(2-fluorophenyl)urea?
1-[4-(3-amino-2,1-benzoxazol-4-yl)phenyl]-3-(2-fluorophenyl)urea has a molecular weight of 362.36 g/mol, XLogP of 4.86, 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-2,1-benzoxazol-4-yl)phenyl]-3-(2-fluorophenyl)urea is sourced from PubChem (CID 69167605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).