3-(9-bromo-2-oxa-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl)-6-hydroxypiperidin-2-one

C15H13BrN2O3 — CID 163259682

IUPAC3-(9-bromo-2-oxa-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl)-6-hydroxypiperidin-2-one
SMILESO=C1NC(O)CCC1N1Oc2ccc(Br)c3cccc1c23
InChIInChI=1S/C15H13BrN2O3/c16-9-4-6-12-14-8(9)2-1-3-10(14)18(21-12)11-5-7-13(19)17-15(11)20/h1-4,6,11,13,19H,5,7H2,(H,17,20)
InChIKeyNAUNMVZJAWPKKP-UHFFFAOYSA-N
MW349.18 g/mol
LogP2.31
Rot. Bonds1

About 3-(9-bromo-2-oxa-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl)-6-hydroxypiperidin-2-one

3-(9-bromo-2-oxa-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl)-6-hydroxypiperidin-2-one (PubChem CID 163259682) has the molecular formula C15H13BrN2O3 and a molecular weight of 349.18 g/mol. Its IUPAC name is 3-(9-bromo-2-oxa-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl)-6-hydroxypiperidin-2-one.

Molecular Properties

Compound Name3-(9-bromo-2-oxa-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl)-6-hydroxypiperidin-2-one
PubChem CID163259682
Molecular FormulaC15H13BrN2O3
Molecular Weight349.18 g/mol
Exact Mass348.01
IUPAC Name3-(9-bromo-2-oxa-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl)-6-hydroxypiperidin-2-one
SMILESO=C1NC(O)CCC1N1Oc2ccc(Br)c3cccc1c23
InChIInChI=1S/C15H13BrN2O3/c16-9-4-6-12-14-8(9)2-1-3-10(14)18(21-12)11-5-7-13(19)17-15(11)20/h1-4,6,11,13,19H,5,7H2,(H,17,20)
InChIKeyNAUNMVZJAWPKKP-UHFFFAOYSA-N
XLogP2.31
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(9-bromo-2-oxa-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl)-6-hydroxypiperidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(9-bromo-2-oxa-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl)-6-hydroxypiperidin-2-one?
The IUPAC name of 3-(9-bromo-2-oxa-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl)-6-hydroxypiperidin-2-one (CID 163259682) is 3-(9-bromo-2-oxa-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl)-6-hydroxypiperidin-2-one.
What is the SMILES notation for 3-(9-bromo-2-oxa-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl)-6-hydroxypiperidin-2-one?
The canonical SMILES for 3-(9-bromo-2-oxa-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl)-6-hydroxypiperidin-2-one is O=C1NC(O)CCC1N1Oc2ccc(Br)c3cccc1c23.
What is the InChIKey of 3-(9-bromo-2-oxa-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl)-6-hydroxypiperidin-2-one?
The InChIKey is NAUNMVZJAWPKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O3/c16-9-4-6-12-14-8(9)2-1-3-10(14)18(21-12)11-5-7-13(19)17-15(11)20/h1-4,6,11,13,19H,5,7H2,(H,17,20).
What are the key properties of 3-(9-bromo-2-oxa-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl)-6-hydroxypiperidin-2-one?
3-(9-bromo-2-oxa-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl)-6-hydroxypiperidin-2-one has a molecular weight of 349.18 g/mol, XLogP of 2.31, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-bromo-2-oxa-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl)-6-hydroxypiperidin-2-one is sourced from PubChem (CID 163259682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).