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

C19H25BrN2O2 — CID 3734959

IUPAC2-(5-bromo-2-hydroxyphenyl)-5-butyl-7-methyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
SMILESCCCCC12CN3CC(C)(CN(C1)C3c1cc(Br)ccc1O)C2=O
InChIInChI=1S/C19H25BrN2O2/c1-3-4-7-19-11-21-9-18(2,17(19)24)10-22(12-19)16(21)14-8-13(20)5-6-15(14)23/h5-6,8,16,23H,3-4,7,9-12H2,1-2H3
InChIKeyOWNTYCKWLIZHGG-UHFFFAOYSA-N
MW393.33 g/mol
LogP3.55
Rot. Bonds4

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

2-(5-bromo-2-hydroxyphenyl)-5-butyl-7-methyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one (PubChem CID 3734959) has the molecular formula C19H25BrN2O2 and a molecular weight of 393.33 g/mol. Its IUPAC name is 2-(5-bromo-2-hydroxyphenyl)-5-butyl-7-methyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one.

Molecular Properties

Compound Name2-(5-bromo-2-hydroxyphenyl)-5-butyl-7-methyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
PubChem CID3734959
Molecular FormulaC19H25BrN2O2
Molecular Weight393.33 g/mol
Exact Mass392.11
IUPAC Name2-(5-bromo-2-hydroxyphenyl)-5-butyl-7-methyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
SMILESCCCCC12CN3CC(C)(CN(C1)C3c1cc(Br)ccc1O)C2=O
InChIInChI=1S/C19H25BrN2O2/c1-3-4-7-19-11-21-9-18(2,17(19)24)10-22(12-19)16(21)14-8-13(20)5-6-15(14)23/h5-6,8,16,23H,3-4,7,9-12H2,1-2H3
InChIKeyOWNTYCKWLIZHGG-UHFFFAOYSA-N
XLogP3.55
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.33
LogP ≤ 53.55
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-butyl-7-methyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The IUPAC name of 2-(5-bromo-2-hydroxyphenyl)-5-butyl-7-methyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one (CID 3734959) is 2-(5-bromo-2-hydroxyphenyl)-5-butyl-7-methyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one.
What is the SMILES notation for 2-(5-bromo-2-hydroxyphenyl)-5-butyl-7-methyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The canonical SMILES for 2-(5-bromo-2-hydroxyphenyl)-5-butyl-7-methyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one is CCCCC12CN3CC(C)(CN(C1)C3c1cc(Br)ccc1O)C2=O.
What is the InChIKey of 2-(5-bromo-2-hydroxyphenyl)-5-butyl-7-methyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The InChIKey is OWNTYCKWLIZHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN2O2/c1-3-4-7-19-11-21-9-18(2,17(19)24)10-22(12-19)16(21)14-8-13(20)5-6-15(14)23/h5-6,8,16,23H,3-4,7,9-12H2,1-2H3.
What are the key properties of 2-(5-bromo-2-hydroxyphenyl)-5-butyl-7-methyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
2-(5-bromo-2-hydroxyphenyl)-5-butyl-7-methyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one has a molecular weight of 393.33 g/mol, XLogP of 3.55, 4 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-butyl-7-methyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one is sourced from PubChem (CID 3734959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).