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

C21H22FN3O3 — CID 18548510

IUPAC2-[4-(diethoxymethyl)phenyl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCCOC(OCC)c1ccc(-c2nc3cc(F)cc4c3n2CCNC4=O)cc1
InChIInChI=1S/C21H22FN3O3/c1-3-27-21(28-4-2)14-7-5-13(6-8-14)19-24-17-12-15(22)11-16-18(17)25(19)10-9-23-20(16)26/h5-8,11-12,21H,3-4,9-10H2,1-2H3,(H,23,26)
InChIKeyXVFLDOZQTOHKLK-UHFFFAOYSA-N
MW383.42 g/mol
LogP3.66
Rot. Bonds6

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

2-[4-(diethoxymethyl)phenyl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 18548510) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is 2-[4-(diethoxymethyl)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-[4-(diethoxymethyl)phenyl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID18548510
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Name2-[4-(diethoxymethyl)phenyl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCCOC(OCC)c1ccc(-c2nc3cc(F)cc4c3n2CCNC4=O)cc1
InChIInChI=1S/C21H22FN3O3/c1-3-27-21(28-4-2)14-7-5-13(6-8-14)19-24-17-12-15(22)11-16-18(17)25(19)10-9-23-20(16)26/h5-8,11-12,21H,3-4,9-10H2,1-2H3,(H,23,26)
InChIKeyXVFLDOZQTOHKLK-UHFFFAOYSA-N
XLogP3.66
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethoxymethyl)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-[4-(diethoxymethyl)phenyl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 18548510) is 2-[4-(diethoxymethyl)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-[4-(diethoxymethyl)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-[4-(diethoxymethyl)phenyl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is CCOC(OCC)c1ccc(-c2nc3cc(F)cc4c3n2CCNC4=O)cc1.
What is the InChIKey of 2-[4-(diethoxymethyl)phenyl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is XVFLDOZQTOHKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3/c1-3-27-21(28-4-2)14-7-5-13(6-8-14)19-24-17-12-15(22)11-16-18(17)25(19)10-9-23-20(16)26/h5-8,11-12,21H,3-4,9-10H2,1-2H3,(H,23,26).
What are the key properties of 2-[4-(diethoxymethyl)phenyl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
2-[4-(diethoxymethyl)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 383.42 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethoxymethyl)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 18548510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).