[1-(6-bromo-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)piperidin-4-yl]methanol

C16H20BrN3O2 — CID 126700016

IUPAC[1-(6-bromo-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)piperidin-4-yl]methanol
SMILESOCC1CCN(c2nc3cc(Br)cc4c3n2CCCO4)CC1
InChIInChI=1S/C16H20BrN3O2/c17-12-8-13-15-14(9-12)22-7-1-4-20(15)16(18-13)19-5-2-11(10-21)3-6-19/h8-9,11,21H,1-7,10H2
InChIKeyMIRYSHNBSFVZRY-UHFFFAOYSA-N
MW366.26 g/mol
LogP2.79
Rot. Bonds2

About [1-(6-bromo-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)piperidin-4-yl]methanol

[1-(6-bromo-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)piperidin-4-yl]methanol (PubChem CID 126700016) has the molecular formula C16H20BrN3O2 and a molecular weight of 366.26 g/mol. Its IUPAC name is [1-(6-bromo-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-(6-bromo-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)piperidin-4-yl]methanol
PubChem CID126700016
Molecular FormulaC16H20BrN3O2
Molecular Weight366.26 g/mol
Exact Mass365.07
IUPAC Name[1-(6-bromo-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)piperidin-4-yl]methanol
SMILESOCC1CCN(c2nc3cc(Br)cc4c3n2CCCO4)CC1
InChIInChI=1S/C16H20BrN3O2/c17-12-8-13-15-14(9-12)22-7-1-4-20(15)16(18-13)19-5-2-11(10-21)3-6-19/h8-9,11,21H,1-7,10H2
InChIKeyMIRYSHNBSFVZRY-UHFFFAOYSA-N
XLogP2.79
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-(6-bromo-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)piperidin-4-yl]methanol 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 [1-(6-bromo-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)piperidin-4-yl]methanol?
The IUPAC name of [1-(6-bromo-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)piperidin-4-yl]methanol (CID 126700016) is [1-(6-bromo-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)piperidin-4-yl]methanol.
What is the SMILES notation for [1-(6-bromo-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)piperidin-4-yl]methanol?
The canonical SMILES for [1-(6-bromo-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)piperidin-4-yl]methanol is OCC1CCN(c2nc3cc(Br)cc4c3n2CCCO4)CC1.
What is the InChIKey of [1-(6-bromo-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)piperidin-4-yl]methanol?
The InChIKey is MIRYSHNBSFVZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O2/c17-12-8-13-15-14(9-12)22-7-1-4-20(15)16(18-13)19-5-2-11(10-21)3-6-19/h8-9,11,21H,1-7,10H2.
What are the key properties of [1-(6-bromo-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)piperidin-4-yl]methanol?
[1-(6-bromo-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)piperidin-4-yl]methanol has a molecular weight of 366.26 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-bromo-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)piperidin-4-yl]methanol is sourced from PubChem (CID 126700016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).