1-[4-(3-hydroxyphenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]piperidin-4-one

C20H16N4O3 — CID 56645381

IUPAC1-[4-(3-hydroxyphenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]piperidin-4-one
SMILESO=C1CCN(c2nc(-c3cccc(O)c3)nc3c2oc2ncccc23)CC1
InChIInChI=1S/C20H16N4O3/c25-13-6-9-24(10-7-13)19-17-16(15-5-2-8-21-20(15)27-17)22-18(23-19)12-3-1-4-14(26)11-12/h1-5,8,11,26H,6-7,9-10H2
InChIKeyWGIKLJIFJRRCPX-UHFFFAOYSA-N
MW360.37 g/mol
LogP3.31
Rot. Bonds2

About 1-[4-(3-hydroxyphenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]piperidin-4-one

1-[4-(3-hydroxyphenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]piperidin-4-one (PubChem CID 56645381) has the molecular formula C20H16N4O3 and a molecular weight of 360.37 g/mol. Its IUPAC name is 1-[4-(3-hydroxyphenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]piperidin-4-one.

Molecular Properties

Compound Name1-[4-(3-hydroxyphenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]piperidin-4-one
PubChem CID56645381
Molecular FormulaC20H16N4O3
Molecular Weight360.37 g/mol
Exact Mass360.12
IUPAC Name1-[4-(3-hydroxyphenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]piperidin-4-one
SMILESO=C1CCN(c2nc(-c3cccc(O)c3)nc3c2oc2ncccc23)CC1
InChIInChI=1S/C20H16N4O3/c25-13-6-9-24(10-7-13)19-17-16(15-5-2-8-21-20(15)27-17)22-18(23-19)12-3-1-4-14(26)11-12/h1-5,8,11,26H,6-7,9-10H2
InChIKeyWGIKLJIFJRRCPX-UHFFFAOYSA-N
XLogP3.31
TPSA92.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-(3-hydroxyphenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]piperidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-hydroxyphenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]piperidin-4-one?
The IUPAC name of 1-[4-(3-hydroxyphenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]piperidin-4-one (CID 56645381) is 1-[4-(3-hydroxyphenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]piperidin-4-one.
What is the SMILES notation for 1-[4-(3-hydroxyphenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]piperidin-4-one?
The canonical SMILES for 1-[4-(3-hydroxyphenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]piperidin-4-one is O=C1CCN(c2nc(-c3cccc(O)c3)nc3c2oc2ncccc23)CC1.
What is the InChIKey of 1-[4-(3-hydroxyphenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]piperidin-4-one?
The InChIKey is WGIKLJIFJRRCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3/c25-13-6-9-24(10-7-13)19-17-16(15-5-2-8-21-20(15)27-17)22-18(23-19)12-3-1-4-14(26)11-12/h1-5,8,11,26H,6-7,9-10H2.
What are the key properties of 1-[4-(3-hydroxyphenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]piperidin-4-one?
1-[4-(3-hydroxyphenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]piperidin-4-one has a molecular weight of 360.37 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-hydroxyphenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]piperidin-4-one is sourced from PubChem (CID 56645381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).