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

C18H23BrN2O2 — CID 1213865

IUPAC2-(5-bromo-2-hydroxyphenyl)-5-methyl-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
SMILESCCCC12CN3CC(C)(CN(C1)C3c1cc(Br)ccc1O)C2=O
InChIInChI=1S/C18H23BrN2O2/c1-3-6-18-10-20-8-17(2,16(18)23)9-21(11-18)15(20)13-7-12(19)4-5-14(13)22/h4-5,7,15,22H,3,6,8-11H2,1-2H3
InChIKeyRYDZIKXERPTGGF-UHFFFAOYSA-N
MW379.30 g/mol
LogP3.16
Rot. Bonds3

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

2-(5-bromo-2-hydroxyphenyl)-5-methyl-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one (PubChem CID 1213865) has the molecular formula C18H23BrN2O2 and a molecular weight of 379.30 g/mol. Its IUPAC name is 2-(5-bromo-2-hydroxyphenyl)-5-methyl-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one.

Molecular Properties

Compound Name2-(5-bromo-2-hydroxyphenyl)-5-methyl-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
PubChem CID1213865
Molecular FormulaC18H23BrN2O2
Molecular Weight379.30 g/mol
Exact Mass378.09
IUPAC Name2-(5-bromo-2-hydroxyphenyl)-5-methyl-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
SMILESCCCC12CN3CC(C)(CN(C1)C3c1cc(Br)ccc1O)C2=O
InChIInChI=1S/C18H23BrN2O2/c1-3-6-18-10-20-8-17(2,16(18)23)9-21(11-18)15(20)13-7-12(19)4-5-14(13)22/h4-5,7,15,22H,3,6,8-11H2,1-2H3
InChIKeyRYDZIKXERPTGGF-UHFFFAOYSA-N
XLogP3.16
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.30
LogP ≤ 53.16
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-methyl-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The IUPAC name of 2-(5-bromo-2-hydroxyphenyl)-5-methyl-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one (CID 1213865) is 2-(5-bromo-2-hydroxyphenyl)-5-methyl-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one.
What is the SMILES notation for 2-(5-bromo-2-hydroxyphenyl)-5-methyl-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The canonical SMILES for 2-(5-bromo-2-hydroxyphenyl)-5-methyl-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one is CCCC12CN3CC(C)(CN(C1)C3c1cc(Br)ccc1O)C2=O.
What is the InChIKey of 2-(5-bromo-2-hydroxyphenyl)-5-methyl-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The InChIKey is RYDZIKXERPTGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O2/c1-3-6-18-10-20-8-17(2,16(18)23)9-21(11-18)15(20)13-7-12(19)4-5-14(13)22/h4-5,7,15,22H,3,6,8-11H2,1-2H3.
What are the key properties of 2-(5-bromo-2-hydroxyphenyl)-5-methyl-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
2-(5-bromo-2-hydroxyphenyl)-5-methyl-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one has a molecular weight of 379.30 g/mol, XLogP of 3.16, 3 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-methyl-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one is sourced from PubChem (CID 1213865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).