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

C17H21BrN2O2 — CID 665935

IUPAC2-(5-bromo-2-methoxyphenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
SMILESCOc1ccc(Br)cc1C1N2CC3(C)CN1CC(C)(C2)C3=O
InChIInChI=1S/C17H21BrN2O2/c1-16-7-19-9-17(2,15(16)21)10-20(8-16)14(19)12-6-11(18)4-5-13(12)22-3/h4-6,14H,7-10H2,1-3H3
InChIKeyOEMLCZRQEJOVSV-UHFFFAOYSA-N
MW365.27 g/mol
LogP2.68
Rot. Bonds2

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

2-(5-bromo-2-methoxyphenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one (PubChem CID 665935) has the molecular formula C17H21BrN2O2 and a molecular weight of 365.27 g/mol. Its IUPAC name is 2-(5-bromo-2-methoxyphenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one.

Molecular Properties

Compound Name2-(5-bromo-2-methoxyphenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
PubChem CID665935
Molecular FormulaC17H21BrN2O2
Molecular Weight365.27 g/mol
Exact Mass364.08
IUPAC Name2-(5-bromo-2-methoxyphenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
SMILESCOc1ccc(Br)cc1C1N2CC3(C)CN1CC(C)(C2)C3=O
InChIInChI=1S/C17H21BrN2O2/c1-16-7-19-9-17(2,15(16)21)10-20(8-16)14(19)12-6-11(18)4-5-13(12)22-3/h4-6,14H,7-10H2,1-3H3
InChIKeyOEMLCZRQEJOVSV-UHFFFAOYSA-N
XLogP2.68
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methoxyphenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The IUPAC name of 2-(5-bromo-2-methoxyphenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one (CID 665935) is 2-(5-bromo-2-methoxyphenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one.
What is the SMILES notation for 2-(5-bromo-2-methoxyphenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The canonical SMILES for 2-(5-bromo-2-methoxyphenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one is COc1ccc(Br)cc1C1N2CC3(C)CN1CC(C)(C2)C3=O.
What is the InChIKey of 2-(5-bromo-2-methoxyphenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The InChIKey is OEMLCZRQEJOVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O2/c1-16-7-19-9-17(2,15(16)21)10-20(8-16)14(19)12-6-11(18)4-5-13(12)22-3/h4-6,14H,7-10H2,1-3H3.
What are the key properties of 2-(5-bromo-2-methoxyphenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
2-(5-bromo-2-methoxyphenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one has a molecular weight of 365.27 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methoxyphenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one is sourced from PubChem (CID 665935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).