[(3E,5Z)-4-[(Z)-2-aminoethenyl]-5-(N-amino-4-fluoro-2-methylanilino)octa-1,3,5,7-tetraen-2-yl]urea

C18H22FN5O — CID 88564943

IUPAC[(3E,5Z)-4-[(Z)-2-aminoethenyl]-5-(N-amino-4-fluoro-2-methylanilino)octa-1,3,5,7-tetraen-2-yl]urea
SMILESC=C/C=C(C(/C=C\N)=C/C(=C)NC(N)=O)\N(N)c1ccc(F)cc1C
InChIInChI=1S/C18H22FN5O/c1-4-5-17(14(8-9-20)11-13(3)23-18(21)25)24(22)16-7-6-15(19)10-12(16)2/h4-11H,1,3,20,22H2,2H3,(H3,21,23,25)/b9-8-,14-11+,17-5-
InChIKeyWDJPYWLUZOXPHL-OZFPZNLOSA-N
MW343.41 g/mol
LogP2.46
Rot. Bonds7

About [(3E,5Z)-4-[(Z)-2-aminoethenyl]-5-(N-amino-4-fluoro-2-methylanilino)octa-1,3,5,7-tetraen-2-yl]urea

[(3E,5Z)-4-[(Z)-2-aminoethenyl]-5-(N-amino-4-fluoro-2-methylanilino)octa-1,3,5,7-tetraen-2-yl]urea (PubChem CID 88564943) has the molecular formula C18H22FN5O and a molecular weight of 343.41 g/mol. Its IUPAC name is [(3E,5Z)-4-[(Z)-2-aminoethenyl]-5-(N-amino-4-fluoro-2-methylanilino)octa-1,3,5,7-tetraen-2-yl]urea.

Molecular Properties

Compound Name[(3E,5Z)-4-[(Z)-2-aminoethenyl]-5-(N-amino-4-fluoro-2-methylanilino)octa-1,3,5,7-tetraen-2-yl]urea
PubChem CID88564943
Molecular FormulaC18H22FN5O
Molecular Weight343.41 g/mol
Exact Mass343.18
IUPAC Name[(3E,5Z)-4-[(Z)-2-aminoethenyl]-5-(N-amino-4-fluoro-2-methylanilino)octa-1,3,5,7-tetraen-2-yl]urea
SMILESC=C/C=C(C(/C=C\N)=C/C(=C)NC(N)=O)\N(N)c1ccc(F)cc1C
InChIInChI=1S/C18H22FN5O/c1-4-5-17(14(8-9-20)11-13(3)23-18(21)25)24(22)16-7-6-15(19)10-12(16)2/h4-11H,1,3,20,22H2,2H3,(H3,21,23,25)/b9-8-,14-11+,17-5-
InChIKeyWDJPYWLUZOXPHL-OZFPZNLOSA-N
XLogP2.46
TPSA110.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3E,5Z)-4-[(Z)-2-aminoethenyl]-5-(N-amino-4-fluoro-2-methylanilino)octa-1,3,5,7-tetraen-2-yl]urea?
The IUPAC name of [(3E,5Z)-4-[(Z)-2-aminoethenyl]-5-(N-amino-4-fluoro-2-methylanilino)octa-1,3,5,7-tetraen-2-yl]urea (CID 88564943) is [(3E,5Z)-4-[(Z)-2-aminoethenyl]-5-(N-amino-4-fluoro-2-methylanilino)octa-1,3,5,7-tetraen-2-yl]urea.
What is the SMILES notation for [(3E,5Z)-4-[(Z)-2-aminoethenyl]-5-(N-amino-4-fluoro-2-methylanilino)octa-1,3,5,7-tetraen-2-yl]urea?
The canonical SMILES for [(3E,5Z)-4-[(Z)-2-aminoethenyl]-5-(N-amino-4-fluoro-2-methylanilino)octa-1,3,5,7-tetraen-2-yl]urea is C=C/C=C(C(/C=C\N)=C/C(=C)NC(N)=O)\N(N)c1ccc(F)cc1C.
What is the InChIKey of [(3E,5Z)-4-[(Z)-2-aminoethenyl]-5-(N-amino-4-fluoro-2-methylanilino)octa-1,3,5,7-tetraen-2-yl]urea?
The InChIKey is WDJPYWLUZOXPHL-OZFPZNLOSA-N. The full InChI is InChI=1S/C18H22FN5O/c1-4-5-17(14(8-9-20)11-13(3)23-18(21)25)24(22)16-7-6-15(19)10-12(16)2/h4-11H,1,3,20,22H2,2H3,(H3,21,23,25)/b9-8-,14-11+,17-5-.
What are the key properties of [(3E,5Z)-4-[(Z)-2-aminoethenyl]-5-(N-amino-4-fluoro-2-methylanilino)octa-1,3,5,7-tetraen-2-yl]urea?
[(3E,5Z)-4-[(Z)-2-aminoethenyl]-5-(N-amino-4-fluoro-2-methylanilino)octa-1,3,5,7-tetraen-2-yl]urea has a molecular weight of 343.41 g/mol, XLogP of 2.46, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,5Z)-4-[(Z)-2-aminoethenyl]-5-(N-amino-4-fluoro-2-methylanilino)octa-1,3,5,7-tetraen-2-yl]urea is sourced from PubChem (CID 88564943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).