5-(12-ethylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)-2-fluoro-4-methylaniline

C18H19FN6 — CID 169074701

IUPAC5-(12-ethylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)-2-fluoro-4-methylaniline
SMILESCC/N=c1\ncc2cc(-c3cc(N)c(F)cc3C)c3n(c-2n1)CCN3
InChIInChI=1S/C18H19FN6/c1-3-21-18-23-9-11-7-13(12-8-15(20)14(19)6-10(12)2)17-22-4-5-25(17)16(11)24-18/h6-9,22H,3-5,20H2,1-2H3/b21-18+
InChIKeyXFLUHZSYMGNGNT-DYTRJAOYSA-N
MW338.39 g/mol
LogP2.43
Rot. Bonds2

About 5-(12-ethylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)-2-fluoro-4-methylaniline

5-(12-ethylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)-2-fluoro-4-methylaniline (PubChem CID 169074701) has the molecular formula C18H19FN6 and a molecular weight of 338.39 g/mol. Its IUPAC name is 5-(12-ethylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)-2-fluoro-4-methylaniline.

Molecular Properties

Compound Name5-(12-ethylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)-2-fluoro-4-methylaniline
PubChem CID169074701
Molecular FormulaC18H19FN6
Molecular Weight338.39 g/mol
Exact Mass338.17
IUPAC Name5-(12-ethylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)-2-fluoro-4-methylaniline
SMILESCC/N=c1\ncc2cc(-c3cc(N)c(F)cc3C)c3n(c-2n1)CCN3
InChIInChI=1S/C18H19FN6/c1-3-21-18-23-9-11-7-13(12-8-15(20)14(19)6-10(12)2)17-22-4-5-25(17)16(11)24-18/h6-9,22H,3-5,20H2,1-2H3/b21-18+
InChIKeyXFLUHZSYMGNGNT-DYTRJAOYSA-N
XLogP2.43
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(12-ethylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)-2-fluoro-4-methylaniline?
The IUPAC name of 5-(12-ethylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)-2-fluoro-4-methylaniline (CID 169074701) is 5-(12-ethylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)-2-fluoro-4-methylaniline.
What is the SMILES notation for 5-(12-ethylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)-2-fluoro-4-methylaniline?
The canonical SMILES for 5-(12-ethylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)-2-fluoro-4-methylaniline is CC/N=c1\ncc2cc(-c3cc(N)c(F)cc3C)c3n(c-2n1)CCN3.
What is the InChIKey of 5-(12-ethylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)-2-fluoro-4-methylaniline?
The InChIKey is XFLUHZSYMGNGNT-DYTRJAOYSA-N. The full InChI is InChI=1S/C18H19FN6/c1-3-21-18-23-9-11-7-13(12-8-15(20)14(19)6-10(12)2)17-22-4-5-25(17)16(11)24-18/h6-9,22H,3-5,20H2,1-2H3/b21-18+.
What are the key properties of 5-(12-ethylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)-2-fluoro-4-methylaniline?
5-(12-ethylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)-2-fluoro-4-methylaniline has a molecular weight of 338.39 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(12-ethylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)-2-fluoro-4-methylaniline is sourced from PubChem (CID 169074701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).