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

C21H16F2N4O3 — CID 69168430

IUPAC1-[4-(3-amino-7-methoxy-2,1-benzoxazol-4-yl)phenyl]-3-(3,5-difluorophenyl)urea
SMILESCOc1ccc(-c2ccc(NC(=O)Nc3cc(F)cc(F)c3)cc2)c2c(N)onc12
InChIInChI=1S/C21H16F2N4O3/c1-29-17-7-6-16(18-19(17)27-30-20(18)24)11-2-4-14(5-3-11)25-21(28)26-15-9-12(22)8-13(23)10-15/h2-10H,24H2,1H3,(H2,25,26,28)
InChIKeyMEQYDSWNPQYPRR-UHFFFAOYSA-N
MW410.38 g/mol
LogP5.01
Rot. Bonds4

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

1-[4-(3-amino-7-methoxy-2,1-benzoxazol-4-yl)phenyl]-3-(3,5-difluorophenyl)urea (PubChem CID 69168430) has the molecular formula C21H16F2N4O3 and a molecular weight of 410.38 g/mol. Its IUPAC name is 1-[4-(3-amino-7-methoxy-2,1-benzoxazol-4-yl)phenyl]-3-(3,5-difluorophenyl)urea.

Molecular Properties

Compound Name1-[4-(3-amino-7-methoxy-2,1-benzoxazol-4-yl)phenyl]-3-(3,5-difluorophenyl)urea
PubChem CID69168430
Molecular FormulaC21H16F2N4O3
Molecular Weight410.38 g/mol
Exact Mass410.12
IUPAC Name1-[4-(3-amino-7-methoxy-2,1-benzoxazol-4-yl)phenyl]-3-(3,5-difluorophenyl)urea
SMILESCOc1ccc(-c2ccc(NC(=O)Nc3cc(F)cc(F)c3)cc2)c2c(N)onc12
InChIInChI=1S/C21H16F2N4O3/c1-29-17-7-6-16(18-19(17)27-30-20(18)24)11-2-4-14(5-3-11)25-21(28)26-15-9-12(22)8-13(23)10-15/h2-10H,24H2,1H3,(H2,25,26,28)
InChIKeyMEQYDSWNPQYPRR-UHFFFAOYSA-N
XLogP5.01
TPSA102.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.38
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-7-methoxy-2,1-benzoxazol-4-yl)phenyl]-3-(3,5-difluorophenyl)urea?
The IUPAC name of 1-[4-(3-amino-7-methoxy-2,1-benzoxazol-4-yl)phenyl]-3-(3,5-difluorophenyl)urea (CID 69168430) is 1-[4-(3-amino-7-methoxy-2,1-benzoxazol-4-yl)phenyl]-3-(3,5-difluorophenyl)urea.
What is the SMILES notation for 1-[4-(3-amino-7-methoxy-2,1-benzoxazol-4-yl)phenyl]-3-(3,5-difluorophenyl)urea?
The canonical SMILES for 1-[4-(3-amino-7-methoxy-2,1-benzoxazol-4-yl)phenyl]-3-(3,5-difluorophenyl)urea is COc1ccc(-c2ccc(NC(=O)Nc3cc(F)cc(F)c3)cc2)c2c(N)onc12.
What is the InChIKey of 1-[4-(3-amino-7-methoxy-2,1-benzoxazol-4-yl)phenyl]-3-(3,5-difluorophenyl)urea?
The InChIKey is MEQYDSWNPQYPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O3/c1-29-17-7-6-16(18-19(17)27-30-20(18)24)11-2-4-14(5-3-11)25-21(28)26-15-9-12(22)8-13(23)10-15/h2-10H,24H2,1H3,(H2,25,26,28).
What are the key properties of 1-[4-(3-amino-7-methoxy-2,1-benzoxazol-4-yl)phenyl]-3-(3,5-difluorophenyl)urea?
1-[4-(3-amino-7-methoxy-2,1-benzoxazol-4-yl)phenyl]-3-(3,5-difluorophenyl)urea has a molecular weight of 410.38 g/mol, XLogP of 5.01, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-amino-7-methoxy-2,1-benzoxazol-4-yl)phenyl]-3-(3,5-difluorophenyl)urea is sourced from PubChem (CID 69168430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).