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

C19H25BrN2O2 — CID 4903396

IUPAC2-(5-bromo-2-methoxyphenyl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
SMILESCCC12CN3CC(CC)(CN(C1)C3c1cc(Br)ccc1OC)C2=O
InChIInChI=1S/C19H25BrN2O2/c1-4-18-9-21-11-19(5-2,17(18)23)12-22(10-18)16(21)14-8-13(20)6-7-15(14)24-3/h6-8,16H,4-5,9-12H2,1-3H3
InChIKeyDTYNEDSECNXHFE-UHFFFAOYSA-N
MW393.33 g/mol
LogP3.46
Rot. Bonds4

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

2-(5-bromo-2-methoxyphenyl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one (PubChem CID 4903396) has the molecular formula C19H25BrN2O2 and a molecular weight of 393.33 g/mol. Its IUPAC name is 2-(5-bromo-2-methoxyphenyl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one.

Molecular Properties

Compound Name2-(5-bromo-2-methoxyphenyl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
PubChem CID4903396
Molecular FormulaC19H25BrN2O2
Molecular Weight393.33 g/mol
Exact Mass392.11
IUPAC Name2-(5-bromo-2-methoxyphenyl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
SMILESCCC12CN3CC(CC)(CN(C1)C3c1cc(Br)ccc1OC)C2=O
InChIInChI=1S/C19H25BrN2O2/c1-4-18-9-21-11-19(5-2,17(18)23)12-22(10-18)16(21)14-8-13(20)6-7-15(14)24-3/h6-8,16H,4-5,9-12H2,1-3H3
InChIKeyDTYNEDSECNXHFE-UHFFFAOYSA-N
XLogP3.46
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.33
LogP ≤ 53.46
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-diethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The IUPAC name of 2-(5-bromo-2-methoxyphenyl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one (CID 4903396) is 2-(5-bromo-2-methoxyphenyl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one.
What is the SMILES notation for 2-(5-bromo-2-methoxyphenyl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The canonical SMILES for 2-(5-bromo-2-methoxyphenyl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one is CCC12CN3CC(CC)(CN(C1)C3c1cc(Br)ccc1OC)C2=O.
What is the InChIKey of 2-(5-bromo-2-methoxyphenyl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The InChIKey is DTYNEDSECNXHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN2O2/c1-4-18-9-21-11-19(5-2,17(18)23)12-22(10-18)16(21)14-8-13(20)6-7-15(14)24-3/h6-8,16H,4-5,9-12H2,1-3H3.
What are the key properties of 2-(5-bromo-2-methoxyphenyl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
2-(5-bromo-2-methoxyphenyl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one has a molecular weight of 393.33 g/mol, XLogP of 3.46, 4 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-diethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one is sourced from PubChem (CID 4903396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).