2-[4-[(dimethylamino)methyl]phenyl]-3,13-diazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-9-one

C20H21N3O — CID 58168675

IUPAC2-[4-[(dimethylamino)methyl]phenyl]-3,13-diazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-9-one
SMILESCN(C)Cc1ccc(-c2nc3cccc4n3c2CCCC4=O)cc1
InChIInChI=1S/C20H21N3O/c1-22(2)13-14-9-11-15(12-10-14)20-17-6-3-7-18(24)16-5-4-8-19(21-20)23(16)17/h4-5,8-12H,3,6-7,13H2,1-2H3
InChIKeyQJHPLOLUXDWXDR-UHFFFAOYSA-N
MW319.41 g/mol
LogP3.58
Rot. Bonds3

About 2-[4-[(dimethylamino)methyl]phenyl]-3,13-diazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-9-one

2-[4-[(dimethylamino)methyl]phenyl]-3,13-diazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-9-one (PubChem CID 58168675) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is 2-[4-[(dimethylamino)methyl]phenyl]-3,13-diazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-9-one.

Molecular Properties

Compound Name2-[4-[(dimethylamino)methyl]phenyl]-3,13-diazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-9-one
PubChem CID58168675
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name2-[4-[(dimethylamino)methyl]phenyl]-3,13-diazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-9-one
SMILESCN(C)Cc1ccc(-c2nc3cccc4n3c2CCCC4=O)cc1
InChIInChI=1S/C20H21N3O/c1-22(2)13-14-9-11-15(12-10-14)20-17-6-3-7-18(24)16-5-4-8-19(21-20)23(16)17/h4-5,8-12H,3,6-7,13H2,1-2H3
InChIKeyQJHPLOLUXDWXDR-UHFFFAOYSA-N
XLogP3.58
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(dimethylamino)methyl]phenyl]-3,13-diazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-9-one?
The IUPAC name of 2-[4-[(dimethylamino)methyl]phenyl]-3,13-diazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-9-one (CID 58168675) is 2-[4-[(dimethylamino)methyl]phenyl]-3,13-diazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-9-one.
What is the SMILES notation for 2-[4-[(dimethylamino)methyl]phenyl]-3,13-diazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-9-one?
The canonical SMILES for 2-[4-[(dimethylamino)methyl]phenyl]-3,13-diazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-9-one is CN(C)Cc1ccc(-c2nc3cccc4n3c2CCCC4=O)cc1.
What is the InChIKey of 2-[4-[(dimethylamino)methyl]phenyl]-3,13-diazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-9-one?
The InChIKey is QJHPLOLUXDWXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O/c1-22(2)13-14-9-11-15(12-10-14)20-17-6-3-7-18(24)16-5-4-8-19(21-20)23(16)17/h4-5,8-12H,3,6-7,13H2,1-2H3.
What are the key properties of 2-[4-[(dimethylamino)methyl]phenyl]-3,13-diazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-9-one?
2-[4-[(dimethylamino)methyl]phenyl]-3,13-diazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-9-one has a molecular weight of 319.41 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(dimethylamino)methyl]phenyl]-3,13-diazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-9-one is sourced from PubChem (CID 58168675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).