1-(1-adamantyl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea

C50H48Br3F3N6O9 — CID 157332110

IUPAC1-(1-adamantyl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)Nc2cc(Br)cc(F)c2O)cc(OC)c1OC.O=C(Nc1cc(Br)cc(F)c1O)NC12CC3CC(CC(C3)C1)C2.O=C(Nc1cc(Br)cc(F)c1O)Nc1cccc2ccccc12
InChIInChI=1S/C17H20BrFN2O2.C17H12BrFN2O2.C16H16BrFN2O5/c18-12-4-13(19)15(22)14(5-12)20-16(23)21-17-6-9-1-10(7-17)3-11(2-9)8-17;18-11-8-13(19)16(22)15(9-11)21-17(23)20-14-7-3-5-10-4-1-2-6-12(10)14;1-23-12-6-9(7-13(24-2)15(12)25-3)19-16(22)20-11-5-8(17)4-10(18)14(11)21/h4-5,9-11,22H,1-3,6-8H2,(H2,20,21,23);1-9,22H,(H2,20,21,23);4-7,21H,1-3H3,(H2,19,20,22)
InChIKeyBFKGXYIOMWROTR-UHFFFAOYSA-N
MW1173.67 g/mol
LogP13.44
Rot. Bonds9

About 1-(1-adamantyl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea

1-(1-adamantyl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea (PubChem CID 157332110) has the molecular formula C50H48Br3F3N6O9 and a molecular weight of 1173.67 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea
PubChem CID157332110
Molecular FormulaC50H48Br3F3N6O9
Molecular Weight1173.67 g/mol
Exact Mass1170.10
IUPAC Name1-(1-adamantyl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)Nc2cc(Br)cc(F)c2O)cc(OC)c1OC.O=C(Nc1cc(Br)cc(F)c1O)NC12CC3CC(CC(C3)C1)C2.O=C(Nc1cc(Br)cc(F)c1O)Nc1cccc2ccccc12
InChIInChI=1S/C17H20BrFN2O2.C17H12BrFN2O2.C16H16BrFN2O5/c18-12-4-13(19)15(22)14(5-12)20-16(23)21-17-6-9-1-10(7-17)3-11(2-9)8-17;18-11-8-13(19)16(22)15(9-11)21-17(23)20-14-7-3-5-10-4-1-2-6-12(10)14;1-23-12-6-9(7-13(24-2)15(12)25-3)19-16(22)20-11-5-8(17)4-10(18)14(11)21/h4-5,9-11,22H,1-3,6-8H2,(H2,20,21,23);1-9,22H,(H2,20,21,23);4-7,21H,1-3H3,(H2,19,20,22)
InChIKeyBFKGXYIOMWROTR-UHFFFAOYSA-N
XLogP13.44
TPSA211.77 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001173.67
LogP ≤ 513.44
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea?
The IUPAC name of 1-(1-adamantyl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea (CID 157332110) is 1-(1-adamantyl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea.
What is the SMILES notation for 1-(1-adamantyl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea?
The canonical SMILES for 1-(1-adamantyl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea is COc1cc(NC(=O)Nc2cc(Br)cc(F)c2O)cc(OC)c1OC.O=C(Nc1cc(Br)cc(F)c1O)NC12CC3CC(CC(C3)C1)C2.O=C(Nc1cc(Br)cc(F)c1O)Nc1cccc2ccccc12.
What is the InChIKey of 1-(1-adamantyl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea?
The InChIKey is BFKGXYIOMWROTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrFN2O2.C17H12BrFN2O2.C16H16BrFN2O5/c18-12-4-13(19)15(22)14(5-12)20-16(23)21-17-6-9-1-10(7-17)3-11(2-9)8-17;18-11-8-13(19)16(22)15(9-11)21-17(23)20-14-7-3-5-10-4-1-2-6-12(10)14;1-23-12-6-9(7-13(24-2)15(12)25-3)19-16(22)20-11-5-8(17)4-10(18)14(11)21/h4-5,9-11,22H,1-3,6-8H2,(H2,20,21,23);1-9,22H,(H2,20,21,23);4-7,21H,1-3H3,(H2,19,20,22).
What are the key properties of 1-(1-adamantyl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea?
1-(1-adamantyl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea has a molecular weight of 1173.67 g/mol, XLogP of 13.44, 9 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea is sourced from PubChem (CID 157332110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).