5-fluoro-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

C19H18FN3O — CID 95730850

IUPAC5-fluoro-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESCNCc1ccc(-c2[nH]c3c(F)ccc4c3c2CCNC4=O)cc1
InChIInChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)17-13-8-9-22-19(24)14-6-7-15(20)18(23-17)16(13)14/h2-7,21,23H,8-10H2,1H3,(H,22,24)
InChIKeyQDRRWDXOWUAYQX-UHFFFAOYSA-N
MW323.37 g/mol
LogP2.98
Rot. Bonds3

About 5-fluoro-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

5-fluoro-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (PubChem CID 95730850) has the molecular formula C19H18FN3O and a molecular weight of 323.37 g/mol. Its IUPAC name is 5-fluoro-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name5-fluoro-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
PubChem CID95730850
Molecular FormulaC19H18FN3O
Molecular Weight323.37 g/mol
Exact Mass323.14
IUPAC Name5-fluoro-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESCNCc1ccc(-c2[nH]c3c(F)ccc4c3c2CCNC4=O)cc1
InChIInChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)17-13-8-9-22-19(24)14-6-7-15(20)18(23-17)16(13)14/h2-7,21,23H,8-10H2,1H3,(H,22,24)
InChIKeyQDRRWDXOWUAYQX-UHFFFAOYSA-N
XLogP2.98
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 5-fluoro-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(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 5-fluoro-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The IUPAC name of 5-fluoro-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (CID 95730850) is 5-fluoro-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 5-fluoro-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 5-fluoro-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is CNCc1ccc(-c2[nH]c3c(F)ccc4c3c2CCNC4=O)cc1.
What is the InChIKey of 5-fluoro-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The InChIKey is QDRRWDXOWUAYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)17-13-8-9-22-19(24)14-6-7-15(20)18(23-17)16(13)14/h2-7,21,23H,8-10H2,1H3,(H,22,24).
What are the key properties of 5-fluoro-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
5-fluoro-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one has a molecular weight of 323.37 g/mol, XLogP of 2.98, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 95730850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).