(E)-2-[1-[[(6E)-6-fluoro-3-methylideneocta-1,6-dien-2-yl]amino]ethyl]-N-[(3Z)-4-(2-methyl-1-azabicyclo[2.2.2]oct-2-en-3-yl)buta-1,3-dien-2-yl]but-2-enamide

C27H38FN3O — CID 89221834

IUPAC(E)-2-[1-[[(6E)-6-fluoro-3-methylideneocta-1,6-dien-2-yl]amino]ethyl]-N-[(3Z)-4-(2-methyl-1-azabicyclo[2.2.2]oct-2-en-3-yl)buta-1,3-dien-2-yl]but-2-enamide
SMILESC=C(/C=C\C1=C(C)N2CCC1CC2)NC(=O)/C(=C/C)C(C)NC(=C)C(=C)CC/C(F)=C\C
InChIInChI=1S/C27H38FN3O/c1-8-24(28)12-10-18(3)20(5)30-21(6)25(9-2)27(32)29-19(4)11-13-26-22(7)31-16-14-23(26)15-17-31/h8-9,11,13,21,23,30H,3-5,10,12,14-17H2,1-2,6-7H3,(H,29,32)/b13-11-,24-8+,25-9+
InChIKeyRSYJPSBQEFYZCZ-XNOPUQEQSA-N
MW439.62 g/mol
LogP5.82
Rot. Bonds11

About (E)-2-[1-[[(6E)-6-fluoro-3-methylideneocta-1,6-dien-2-yl]amino]ethyl]-N-[(3Z)-4-(2-methyl-1-azabicyclo[2.2.2]oct-2-en-3-yl)buta-1,3-dien-2-yl]but-2-enamide

(E)-2-[1-[[(6E)-6-fluoro-3-methylideneocta-1,6-dien-2-yl]amino]ethyl]-N-[(3Z)-4-(2-methyl-1-azabicyclo[2.2.2]oct-2-en-3-yl)buta-1,3-dien-2-yl]but-2-enamide (PubChem CID 89221834) has the molecular formula C27H38FN3O and a molecular weight of 439.62 g/mol. Its IUPAC name is (E)-2-[1-[[(6E)-6-fluoro-3-methylideneocta-1,6-dien-2-yl]amino]ethyl]-N-[(3Z)-4-(2-methyl-1-azabicyclo[2.2.2]oct-2-en-3-yl)buta-1,3-dien-2-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-2-[1-[[(6E)-6-fluoro-3-methylideneocta-1,6-dien-2-yl]amino]ethyl]-N-[(3Z)-4-(2-methyl-1-azabicyclo[2.2.2]oct-2-en-3-yl)buta-1,3-dien-2-yl]but-2-enamide
PubChem CID89221834
Molecular FormulaC27H38FN3O
Molecular Weight439.62 g/mol
Exact Mass439.30
IUPAC Name(E)-2-[1-[[(6E)-6-fluoro-3-methylideneocta-1,6-dien-2-yl]amino]ethyl]-N-[(3Z)-4-(2-methyl-1-azabicyclo[2.2.2]oct-2-en-3-yl)buta-1,3-dien-2-yl]but-2-enamide
SMILESC=C(/C=C\C1=C(C)N2CCC1CC2)NC(=O)/C(=C/C)C(C)NC(=C)C(=C)CC/C(F)=C\C
InChIInChI=1S/C27H38FN3O/c1-8-24(28)12-10-18(3)20(5)30-21(6)25(9-2)27(32)29-19(4)11-13-26-22(7)31-16-14-23(26)15-17-31/h8-9,11,13,21,23,30H,3-5,10,12,14-17H2,1-2,6-7H3,(H,29,32)/b13-11-,24-8+,25-9+
InChIKeyRSYJPSBQEFYZCZ-XNOPUQEQSA-N
XLogP5.82
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.62
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (E)-2-[1-[[(6E)-6-fluoro-3-methylideneocta-1,6-dien-2-yl]amino]ethyl]-N-[(3Z)-4-(2-methyl-1-azabicyclo[2.2.2]oct-2-en-3-yl)buta-1,3-dien-2-yl]but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[1-[[(6E)-6-fluoro-3-methylideneocta-1,6-dien-2-yl]amino]ethyl]-N-[(3Z)-4-(2-methyl-1-azabicyclo[2.2.2]oct-2-en-3-yl)buta-1,3-dien-2-yl]but-2-enamide?
The IUPAC name of (E)-2-[1-[[(6E)-6-fluoro-3-methylideneocta-1,6-dien-2-yl]amino]ethyl]-N-[(3Z)-4-(2-methyl-1-azabicyclo[2.2.2]oct-2-en-3-yl)buta-1,3-dien-2-yl]but-2-enamide (CID 89221834) is (E)-2-[1-[[(6E)-6-fluoro-3-methylideneocta-1,6-dien-2-yl]amino]ethyl]-N-[(3Z)-4-(2-methyl-1-azabicyclo[2.2.2]oct-2-en-3-yl)buta-1,3-dien-2-yl]but-2-enamide.
What is the SMILES notation for (E)-2-[1-[[(6E)-6-fluoro-3-methylideneocta-1,6-dien-2-yl]amino]ethyl]-N-[(3Z)-4-(2-methyl-1-azabicyclo[2.2.2]oct-2-en-3-yl)buta-1,3-dien-2-yl]but-2-enamide?
The canonical SMILES for (E)-2-[1-[[(6E)-6-fluoro-3-methylideneocta-1,6-dien-2-yl]amino]ethyl]-N-[(3Z)-4-(2-methyl-1-azabicyclo[2.2.2]oct-2-en-3-yl)buta-1,3-dien-2-yl]but-2-enamide is C=C(/C=C\C1=C(C)N2CCC1CC2)NC(=O)/C(=C/C)C(C)NC(=C)C(=C)CC/C(F)=C\C.
What is the InChIKey of (E)-2-[1-[[(6E)-6-fluoro-3-methylideneocta-1,6-dien-2-yl]amino]ethyl]-N-[(3Z)-4-(2-methyl-1-azabicyclo[2.2.2]oct-2-en-3-yl)buta-1,3-dien-2-yl]but-2-enamide?
The InChIKey is RSYJPSBQEFYZCZ-XNOPUQEQSA-N. The full InChI is InChI=1S/C27H38FN3O/c1-8-24(28)12-10-18(3)20(5)30-21(6)25(9-2)27(32)29-19(4)11-13-26-22(7)31-16-14-23(26)15-17-31/h8-9,11,13,21,23,30H,3-5,10,12,14-17H2,1-2,6-7H3,(H,29,32)/b13-11-,24-8+,25-9+.
What are the key properties of (E)-2-[1-[[(6E)-6-fluoro-3-methylideneocta-1,6-dien-2-yl]amino]ethyl]-N-[(3Z)-4-(2-methyl-1-azabicyclo[2.2.2]oct-2-en-3-yl)buta-1,3-dien-2-yl]but-2-enamide?
(E)-2-[1-[[(6E)-6-fluoro-3-methylideneocta-1,6-dien-2-yl]amino]ethyl]-N-[(3Z)-4-(2-methyl-1-azabicyclo[2.2.2]oct-2-en-3-yl)buta-1,3-dien-2-yl]but-2-enamide has a molecular weight of 439.62 g/mol, XLogP of 5.82, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[1-[[(6E)-6-fluoro-3-methylideneocta-1,6-dien-2-yl]amino]ethyl]-N-[(3Z)-4-(2-methyl-1-azabicyclo[2.2.2]oct-2-en-3-yl)buta-1,3-dien-2-yl]but-2-enamide is sourced from PubChem (CID 89221834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).