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

C19H19FN4O — CID 18548599

IUPAC2-[3-[(dimethylamino)methyl]phenyl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCN(C)Cc1cccc(-c2nc3cc(F)cc4c3n2CCNC4=O)c1
InChIInChI=1S/C19H19FN4O/c1-23(2)11-12-4-3-5-13(8-12)18-22-16-10-14(20)9-15-17(16)24(18)7-6-21-19(15)25/h3-5,8-10H,6-7,11H2,1-2H3,(H,21,25)
InChIKeyMGWNEJBRPPGBET-UHFFFAOYSA-N
MW338.39 g/mol
LogP2.65
Rot. Bonds3

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

2-[3-[(dimethylamino)methyl]phenyl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 18548599) has the molecular formula C19H19FN4O and a molecular weight of 338.39 g/mol. Its IUPAC name is 2-[3-[(dimethylamino)methyl]phenyl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-[3-[(dimethylamino)methyl]phenyl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID18548599
Molecular FormulaC19H19FN4O
Molecular Weight338.39 g/mol
Exact Mass338.15
IUPAC Name2-[3-[(dimethylamino)methyl]phenyl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCN(C)Cc1cccc(-c2nc3cc(F)cc4c3n2CCNC4=O)c1
InChIInChI=1S/C19H19FN4O/c1-23(2)11-12-4-3-5-13(8-12)18-22-16-10-14(20)9-15-17(16)24(18)7-6-21-19(15)25/h3-5,8-10H,6-7,11H2,1-2H3,(H,21,25)
InChIKeyMGWNEJBRPPGBET-UHFFFAOYSA-N
XLogP2.65
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-[(dimethylamino)methyl]phenyl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(dimethylamino)methyl]phenyl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-[3-[(dimethylamino)methyl]phenyl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 18548599) is 2-[3-[(dimethylamino)methyl]phenyl]-6-fluoro-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-[3-[(dimethylamino)methyl]phenyl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-[3-[(dimethylamino)methyl]phenyl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is CN(C)Cc1cccc(-c2nc3cc(F)cc4c3n2CCNC4=O)c1.
What is the InChIKey of 2-[3-[(dimethylamino)methyl]phenyl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is MGWNEJBRPPGBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O/c1-23(2)11-12-4-3-5-13(8-12)18-22-16-10-14(20)9-15-17(16)24(18)7-6-21-19(15)25/h3-5,8-10H,6-7,11H2,1-2H3,(H,21,25).
What are the key properties of 2-[3-[(dimethylamino)methyl]phenyl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
2-[3-[(dimethylamino)methyl]phenyl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 338.39 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(dimethylamino)methyl]phenyl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 18548599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).