2-[[benzyl(methyl)amino]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C19H20N4O — CID 10267996

IUPAC2-[[benzyl(methyl)amino]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCN(Cc1ccccc1)Cc1nc2cccc3c2n1CCNC3=O
InChIInChI=1S/C19H20N4O/c1-22(12-14-6-3-2-4-7-14)13-17-21-16-9-5-8-15-18(16)23(17)11-10-20-19(15)24/h2-9H,10-13H2,1H3,(H,20,24)
InChIKeyYIVDMZRTALDUMH-UHFFFAOYSA-N
MW320.40 g/mol
LogP2.41
Rot. Bonds4

About 2-[[benzyl(methyl)amino]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

2-[[benzyl(methyl)amino]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 10267996) has the molecular formula C19H20N4O and a molecular weight of 320.40 g/mol. Its IUPAC name is 2-[[benzyl(methyl)amino]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-[[benzyl(methyl)amino]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID10267996
Molecular FormulaC19H20N4O
Molecular Weight320.40 g/mol
Exact Mass320.16
IUPAC Name2-[[benzyl(methyl)amino]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCN(Cc1ccccc1)Cc1nc2cccc3c2n1CCNC3=O
InChIInChI=1S/C19H20N4O/c1-22(12-14-6-3-2-4-7-14)13-17-21-16-9-5-8-15-18(16)23(17)11-10-20-19(15)24/h2-9H,10-13H2,1H3,(H,20,24)
InChIKeyYIVDMZRTALDUMH-UHFFFAOYSA-N
XLogP2.41
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl(methyl)amino]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-[[benzyl(methyl)amino]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 10267996) is 2-[[benzyl(methyl)amino]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 2-[[benzyl(methyl)amino]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-[[benzyl(methyl)amino]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is CN(Cc1ccccc1)Cc1nc2cccc3c2n1CCNC3=O.
What is the InChIKey of 2-[[benzyl(methyl)amino]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is YIVDMZRTALDUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O/c1-22(12-14-6-3-2-4-7-14)13-17-21-16-9-5-8-15-18(16)23(17)11-10-20-19(15)24/h2-9H,10-13H2,1H3,(H,20,24).
What are the key properties of 2-[[benzyl(methyl)amino]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
2-[[benzyl(methyl)amino]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 320.40 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl(methyl)amino]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 10267996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).