1-amino-2-fluoro-4-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]anthracene-9,10-dione

C21H17FN2O2 — CID 143760672

IUPAC1-amino-2-fluoro-4-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]anthracene-9,10-dione
SMILESC=C/C=C(\C=C/C)Nc1cc(F)c(N)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H17FN2O2/c1-3-7-12(8-4-2)24-16-11-15(22)19(23)18-17(16)20(25)13-9-5-6-10-14(13)21(18)26/h3-11,24H,1,23H2,2H3/b8-4-,12-7+
InChIKeyZPFFBAUJFAJKCD-OPVKSPCESA-N
MW348.38 g/mol
LogP4.24
Rot. Bonds4

About 1-amino-2-fluoro-4-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]anthracene-9,10-dione

1-amino-2-fluoro-4-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]anthracene-9,10-dione (PubChem CID 143760672) has the molecular formula C21H17FN2O2 and a molecular weight of 348.38 g/mol. Its IUPAC name is 1-amino-2-fluoro-4-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]anthracene-9,10-dione.

Molecular Properties

Compound Name1-amino-2-fluoro-4-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]anthracene-9,10-dione
PubChem CID143760672
Molecular FormulaC21H17FN2O2
Molecular Weight348.38 g/mol
Exact Mass348.13
IUPAC Name1-amino-2-fluoro-4-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]anthracene-9,10-dione
SMILESC=C/C=C(\C=C/C)Nc1cc(F)c(N)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H17FN2O2/c1-3-7-12(8-4-2)24-16-11-15(22)19(23)18-17(16)20(25)13-9-5-6-10-14(13)21(18)26/h3-11,24H,1,23H2,2H3/b8-4-,12-7+
InChIKeyZPFFBAUJFAJKCD-OPVKSPCESA-N
XLogP4.24
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-2-fluoro-4-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]anthracene-9,10-dione?
The IUPAC name of 1-amino-2-fluoro-4-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]anthracene-9,10-dione (CID 143760672) is 1-amino-2-fluoro-4-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]anthracene-9,10-dione.
What is the SMILES notation for 1-amino-2-fluoro-4-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]anthracene-9,10-dione?
The canonical SMILES for 1-amino-2-fluoro-4-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]anthracene-9,10-dione is C=C/C=C(\C=C/C)Nc1cc(F)c(N)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-amino-2-fluoro-4-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]anthracene-9,10-dione?
The InChIKey is ZPFFBAUJFAJKCD-OPVKSPCESA-N. The full InChI is InChI=1S/C21H17FN2O2/c1-3-7-12(8-4-2)24-16-11-15(22)19(23)18-17(16)20(25)13-9-5-6-10-14(13)21(18)26/h3-11,24H,1,23H2,2H3/b8-4-,12-7+.
What are the key properties of 1-amino-2-fluoro-4-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]anthracene-9,10-dione?
1-amino-2-fluoro-4-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]anthracene-9,10-dione has a molecular weight of 348.38 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-fluoro-4-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]anthracene-9,10-dione is sourced from PubChem (CID 143760672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).