[14-(hydroxymethyl)-5,13-dioxa-2,9-diazatricyclo[8.4.0.03,8]tetradeca-1(10),2,8-trien-6-yl]methanol

C12H16N2O4 — CID 163113306

IUPAC[14-(hydroxymethyl)-5,13-dioxa-2,9-diazatricyclo[8.4.0.03,8]tetradeca-1(10),2,8-trien-6-yl]methanol
SMILESOCC1Cc2nc3c(nc2CO1)C(CO)OCC3
InChIInChI=1S/C12H16N2O4/c15-4-7-3-9-10(6-18-7)14-12-8(13-9)1-2-17-11(12)5-16/h7,11,15-16H,1-6H2
InChIKeyRWVJHSWSLMOLLQ-UHFFFAOYSA-N
MW252.27 g/mol
LogP-0.48
Rot. Bonds2

About [14-(hydroxymethyl)-5,13-dioxa-2,9-diazatricyclo[8.4.0.03,8]tetradeca-1(10),2,8-trien-6-yl]methanol

[14-(hydroxymethyl)-5,13-dioxa-2,9-diazatricyclo[8.4.0.03,8]tetradeca-1(10),2,8-trien-6-yl]methanol (PubChem CID 163113306) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is [14-(hydroxymethyl)-5,13-dioxa-2,9-diazatricyclo[8.4.0.03,8]tetradeca-1(10),2,8-trien-6-yl]methanol.

Molecular Properties

Compound Name[14-(hydroxymethyl)-5,13-dioxa-2,9-diazatricyclo[8.4.0.03,8]tetradeca-1(10),2,8-trien-6-yl]methanol
PubChem CID163113306
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name[14-(hydroxymethyl)-5,13-dioxa-2,9-diazatricyclo[8.4.0.03,8]tetradeca-1(10),2,8-trien-6-yl]methanol
SMILESOCC1Cc2nc3c(nc2CO1)C(CO)OCC3
InChIInChI=1S/C12H16N2O4/c15-4-7-3-9-10(6-18-7)14-12-8(13-9)1-2-17-11(12)5-16/h7,11,15-16H,1-6H2
InChIKeyRWVJHSWSLMOLLQ-UHFFFAOYSA-N
XLogP-0.48
TPSA84.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [14-(hydroxymethyl)-5,13-dioxa-2,9-diazatricyclo[8.4.0.03,8]tetradeca-1(10),2,8-trien-6-yl]methanol?
The IUPAC name of [14-(hydroxymethyl)-5,13-dioxa-2,9-diazatricyclo[8.4.0.03,8]tetradeca-1(10),2,8-trien-6-yl]methanol (CID 163113306) is [14-(hydroxymethyl)-5,13-dioxa-2,9-diazatricyclo[8.4.0.03,8]tetradeca-1(10),2,8-trien-6-yl]methanol.
What is the SMILES notation for [14-(hydroxymethyl)-5,13-dioxa-2,9-diazatricyclo[8.4.0.03,8]tetradeca-1(10),2,8-trien-6-yl]methanol?
The canonical SMILES for [14-(hydroxymethyl)-5,13-dioxa-2,9-diazatricyclo[8.4.0.03,8]tetradeca-1(10),2,8-trien-6-yl]methanol is OCC1Cc2nc3c(nc2CO1)C(CO)OCC3.
What is the InChIKey of [14-(hydroxymethyl)-5,13-dioxa-2,9-diazatricyclo[8.4.0.03,8]tetradeca-1(10),2,8-trien-6-yl]methanol?
The InChIKey is RWVJHSWSLMOLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c15-4-7-3-9-10(6-18-7)14-12-8(13-9)1-2-17-11(12)5-16/h7,11,15-16H,1-6H2.
What are the key properties of [14-(hydroxymethyl)-5,13-dioxa-2,9-diazatricyclo[8.4.0.03,8]tetradeca-1(10),2,8-trien-6-yl]methanol?
[14-(hydroxymethyl)-5,13-dioxa-2,9-diazatricyclo[8.4.0.03,8]tetradeca-1(10),2,8-trien-6-yl]methanol has a molecular weight of 252.27 g/mol, XLogP of -0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [14-(hydroxymethyl)-5,13-dioxa-2,9-diazatricyclo[8.4.0.03,8]tetradeca-1(10),2,8-trien-6-yl]methanol is sourced from PubChem (CID 163113306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).