2-(5-bromo-2-hydroxyphenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

C16H19BrN2O2 — CID 1067821

IUPAC2-(5-bromo-2-hydroxyphenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
SMILESCC12CN3CC(C)(CN(C1)C3c1cc(Br)ccc1O)C2=O
InChIInChI=1S/C16H19BrN2O2/c1-15-6-18-8-16(2,14(15)21)9-19(7-15)13(18)11-5-10(17)3-4-12(11)20/h3-5,13,20H,6-9H2,1-2H3
InChIKeyZXTWBPVQUCJZQS-UHFFFAOYSA-N
MW351.24 g/mol
LogP2.38
Rot. Bonds1

About 2-(5-bromo-2-hydroxyphenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

2-(5-bromo-2-hydroxyphenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one (PubChem CID 1067821) has the molecular formula C16H19BrN2O2 and a molecular weight of 351.24 g/mol. Its IUPAC name is 2-(5-bromo-2-hydroxyphenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one.

Molecular Properties

Compound Name2-(5-bromo-2-hydroxyphenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
PubChem CID1067821
Molecular FormulaC16H19BrN2O2
Molecular Weight351.24 g/mol
Exact Mass350.06
IUPAC Name2-(5-bromo-2-hydroxyphenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
SMILESCC12CN3CC(C)(CN(C1)C3c1cc(Br)ccc1O)C2=O
InChIInChI=1S/C16H19BrN2O2/c1-15-6-18-8-16(2,14(15)21)9-19(7-15)13(18)11-5-10(17)3-4-12(11)20/h3-5,13,20H,6-9H2,1-2H3
InChIKeyZXTWBPVQUCJZQS-UHFFFAOYSA-N
XLogP2.38
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-hydroxyphenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The IUPAC name of 2-(5-bromo-2-hydroxyphenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one (CID 1067821) is 2-(5-bromo-2-hydroxyphenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one.
What is the SMILES notation for 2-(5-bromo-2-hydroxyphenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The canonical SMILES for 2-(5-bromo-2-hydroxyphenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one is CC12CN3CC(C)(CN(C1)C3c1cc(Br)ccc1O)C2=O.
What is the InChIKey of 2-(5-bromo-2-hydroxyphenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The InChIKey is ZXTWBPVQUCJZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O2/c1-15-6-18-8-16(2,14(15)21)9-19(7-15)13(18)11-5-10(17)3-4-12(11)20/h3-5,13,20H,6-9H2,1-2H3.
What are the key properties of 2-(5-bromo-2-hydroxyphenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
2-(5-bromo-2-hydroxyphenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one has a molecular weight of 351.24 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-hydroxyphenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one is sourced from PubChem (CID 1067821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).