(Z,4E)-4-(2-fluoroethylidene)-3,3-dimethyl-2-(methylamino)-N-[1-[methyl-[(E)-3-methyl-4-oxobut-2-enyl]amino]-1-oxopropan-2-yl]hept-5-enamide

C21H34FN3O3 — CID 154932378

IUPAC(Z,4E)-4-(2-fluoroethylidene)-3,3-dimethyl-2-(methylamino)-N-[1-[methyl-[(E)-3-methyl-4-oxobut-2-enyl]amino]-1-oxopropan-2-yl]hept-5-enamide
SMILESC/C=C\C(=C/CF)C(C)(C)C(NC)C(=O)NC(C)C(=O)N(C)C/C=C(\C)C=O
InChIInChI=1S/C21H34FN3O3/c1-8-9-17(10-12-22)21(4,5)18(23-6)19(27)24-16(3)20(28)25(7)13-11-15(2)14-26/h8-11,14,16,18,23H,12-13H2,1-7H3,(H,24,27)/b9-8-,15-11+,17-10+
InChIKeyUGEXQCMJGVIEAG-VFXVGTQKSA-N
MW395.52 g/mol
LogP2.18
Rot. Bonds11

About (Z,4E)-4-(2-fluoroethylidene)-3,3-dimethyl-2-(methylamino)-N-[1-[methyl-[(E)-3-methyl-4-oxobut-2-enyl]amino]-1-oxopropan-2-yl]hept-5-enamide

(Z,4E)-4-(2-fluoroethylidene)-3,3-dimethyl-2-(methylamino)-N-[1-[methyl-[(E)-3-methyl-4-oxobut-2-enyl]amino]-1-oxopropan-2-yl]hept-5-enamide (PubChem CID 154932378) has the molecular formula C21H34FN3O3 and a molecular weight of 395.52 g/mol. Its IUPAC name is (Z,4E)-4-(2-fluoroethylidene)-3,3-dimethyl-2-(methylamino)-N-[1-[methyl-[(E)-3-methyl-4-oxobut-2-enyl]amino]-1-oxopropan-2-yl]hept-5-enamide.

Molecular Properties

Compound Name(Z,4E)-4-(2-fluoroethylidene)-3,3-dimethyl-2-(methylamino)-N-[1-[methyl-[(E)-3-methyl-4-oxobut-2-enyl]amino]-1-oxopropan-2-yl]hept-5-enamide
PubChem CID154932378
Molecular FormulaC21H34FN3O3
Molecular Weight395.52 g/mol
Exact Mass395.26
IUPAC Name(Z,4E)-4-(2-fluoroethylidene)-3,3-dimethyl-2-(methylamino)-N-[1-[methyl-[(E)-3-methyl-4-oxobut-2-enyl]amino]-1-oxopropan-2-yl]hept-5-enamide
SMILESC/C=C\C(=C/CF)C(C)(C)C(NC)C(=O)NC(C)C(=O)N(C)C/C=C(\C)C=O
InChIInChI=1S/C21H34FN3O3/c1-8-9-17(10-12-22)21(4,5)18(23-6)19(27)24-16(3)20(28)25(7)13-11-15(2)14-26/h8-11,14,16,18,23H,12-13H2,1-7H3,(H,24,27)/b9-8-,15-11+,17-10+
InChIKeyUGEXQCMJGVIEAG-VFXVGTQKSA-N
XLogP2.18
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,4E)-4-(2-fluoroethylidene)-3,3-dimethyl-2-(methylamino)-N-[1-[methyl-[(E)-3-methyl-4-oxobut-2-enyl]amino]-1-oxopropan-2-yl]hept-5-enamide?
The IUPAC name of (Z,4E)-4-(2-fluoroethylidene)-3,3-dimethyl-2-(methylamino)-N-[1-[methyl-[(E)-3-methyl-4-oxobut-2-enyl]amino]-1-oxopropan-2-yl]hept-5-enamide (CID 154932378) is (Z,4E)-4-(2-fluoroethylidene)-3,3-dimethyl-2-(methylamino)-N-[1-[methyl-[(E)-3-methyl-4-oxobut-2-enyl]amino]-1-oxopropan-2-yl]hept-5-enamide.
What is the SMILES notation for (Z,4E)-4-(2-fluoroethylidene)-3,3-dimethyl-2-(methylamino)-N-[1-[methyl-[(E)-3-methyl-4-oxobut-2-enyl]amino]-1-oxopropan-2-yl]hept-5-enamide?
The canonical SMILES for (Z,4E)-4-(2-fluoroethylidene)-3,3-dimethyl-2-(methylamino)-N-[1-[methyl-[(E)-3-methyl-4-oxobut-2-enyl]amino]-1-oxopropan-2-yl]hept-5-enamide is C/C=C\C(=C/CF)C(C)(C)C(NC)C(=O)NC(C)C(=O)N(C)C/C=C(\C)C=O.
What is the InChIKey of (Z,4E)-4-(2-fluoroethylidene)-3,3-dimethyl-2-(methylamino)-N-[1-[methyl-[(E)-3-methyl-4-oxobut-2-enyl]amino]-1-oxopropan-2-yl]hept-5-enamide?
The InChIKey is UGEXQCMJGVIEAG-VFXVGTQKSA-N. The full InChI is InChI=1S/C21H34FN3O3/c1-8-9-17(10-12-22)21(4,5)18(23-6)19(27)24-16(3)20(28)25(7)13-11-15(2)14-26/h8-11,14,16,18,23H,12-13H2,1-7H3,(H,24,27)/b9-8-,15-11+,17-10+.
What are the key properties of (Z,4E)-4-(2-fluoroethylidene)-3,3-dimethyl-2-(methylamino)-N-[1-[methyl-[(E)-3-methyl-4-oxobut-2-enyl]amino]-1-oxopropan-2-yl]hept-5-enamide?
(Z,4E)-4-(2-fluoroethylidene)-3,3-dimethyl-2-(methylamino)-N-[1-[methyl-[(E)-3-methyl-4-oxobut-2-enyl]amino]-1-oxopropan-2-yl]hept-5-enamide has a molecular weight of 395.52 g/mol, XLogP of 2.18, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4E)-4-(2-fluoroethylidene)-3,3-dimethyl-2-(methylamino)-N-[1-[methyl-[(E)-3-methyl-4-oxobut-2-enyl]amino]-1-oxopropan-2-yl]hept-5-enamide is sourced from PubChem (CID 154932378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).