10-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one

C12H15N3O2 — CID 68784895

IUPAC10-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
SMILESO=C1Nc2cccnc2N2CCCCC12CO
InChIInChI=1S/C12H15N3O2/c16-8-12-5-1-2-7-15(12)10-9(14-11(12)17)4-3-6-13-10/h3-4,6,16H,1-2,5,7-8H2,(H,14,17)
InChIKeyXDPQFJLVWGJBIL-UHFFFAOYSA-N
MW233.27 g/mol
LogP0.76
Rot. Bonds1

About 10-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one

10-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one (PubChem CID 68784895) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 10-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one.

Molecular Properties

Compound Name10-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
PubChem CID68784895
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name10-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
SMILESO=C1Nc2cccnc2N2CCCCC12CO
InChIInChI=1S/C12H15N3O2/c16-8-12-5-1-2-7-15(12)10-9(14-11(12)17)4-3-6-13-10/h3-4,6,16H,1-2,5,7-8H2,(H,14,17)
InChIKeyXDPQFJLVWGJBIL-UHFFFAOYSA-N
XLogP0.76
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 10-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one?
The IUPAC name of 10-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one (CID 68784895) is 10-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one.
What is the SMILES notation for 10-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one?
The canonical SMILES for 10-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one is O=C1Nc2cccnc2N2CCCCC12CO.
What is the InChIKey of 10-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one?
The InChIKey is XDPQFJLVWGJBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c16-8-12-5-1-2-7-15(12)10-9(14-11(12)17)4-3-6-13-10/h3-4,6,16H,1-2,5,7-8H2,(H,14,17).
What are the key properties of 10-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one?
10-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one has a molecular weight of 233.27 g/mol, XLogP of 0.76, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one is sourced from PubChem (CID 68784895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).