(Z,2E)-5-amino-2-ethylidene-N-[(3Z,5E)-5-(3-fluoro-2,6-dimethylmorpholin-4-yl)hepta-1,3,5-trien-2-yl]pent-3-enamide

C20H30FN3O2 — CID 89214782

IUPAC(Z,2E)-5-amino-2-ethylidene-N-[(3Z,5E)-5-(3-fluoro-2,6-dimethylmorpholin-4-yl)hepta-1,3,5-trien-2-yl]pent-3-enamide
SMILESC=C(/C=C\C(=C/C)N1CC(C)OC(C)C1F)NC(=O)C(/C=C\CN)=C/C
InChIInChI=1S/C20H30FN3O2/c1-6-17(9-8-12-22)20(25)23-14(3)10-11-18(7-2)24-13-15(4)26-16(5)19(24)21/h6-11,15-16,19H,3,12-13,22H2,1-2,4-5H3,(H,23,25)/b9-8-,11-10-,17-6+,18-7+
InChIKeyZGTISHXWYRHXJX-GSQQQJKGSA-N
MW363.48 g/mol
LogP2.94
Rot. Bonds7

About (Z,2E)-5-amino-2-ethylidene-N-[(3Z,5E)-5-(3-fluoro-2,6-dimethylmorpholin-4-yl)hepta-1,3,5-trien-2-yl]pent-3-enamide

(Z,2E)-5-amino-2-ethylidene-N-[(3Z,5E)-5-(3-fluoro-2,6-dimethylmorpholin-4-yl)hepta-1,3,5-trien-2-yl]pent-3-enamide (PubChem CID 89214782) has the molecular formula C20H30FN3O2 and a molecular weight of 363.48 g/mol. Its IUPAC name is (Z,2E)-5-amino-2-ethylidene-N-[(3Z,5E)-5-(3-fluoro-2,6-dimethylmorpholin-4-yl)hepta-1,3,5-trien-2-yl]pent-3-enamide.

Molecular Properties

Compound Name(Z,2E)-5-amino-2-ethylidene-N-[(3Z,5E)-5-(3-fluoro-2,6-dimethylmorpholin-4-yl)hepta-1,3,5-trien-2-yl]pent-3-enamide
PubChem CID89214782
Molecular FormulaC20H30FN3O2
Molecular Weight363.48 g/mol
Exact Mass363.23
IUPAC Name(Z,2E)-5-amino-2-ethylidene-N-[(3Z,5E)-5-(3-fluoro-2,6-dimethylmorpholin-4-yl)hepta-1,3,5-trien-2-yl]pent-3-enamide
SMILESC=C(/C=C\C(=C/C)N1CC(C)OC(C)C1F)NC(=O)C(/C=C\CN)=C/C
InChIInChI=1S/C20H30FN3O2/c1-6-17(9-8-12-22)20(25)23-14(3)10-11-18(7-2)24-13-15(4)26-16(5)19(24)21/h6-11,15-16,19H,3,12-13,22H2,1-2,4-5H3,(H,23,25)/b9-8-,11-10-,17-6+,18-7+
InChIKeyZGTISHXWYRHXJX-GSQQQJKGSA-N
XLogP2.94
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,2E)-5-amino-2-ethylidene-N-[(3Z,5E)-5-(3-fluoro-2,6-dimethylmorpholin-4-yl)hepta-1,3,5-trien-2-yl]pent-3-enamide?
The IUPAC name of (Z,2E)-5-amino-2-ethylidene-N-[(3Z,5E)-5-(3-fluoro-2,6-dimethylmorpholin-4-yl)hepta-1,3,5-trien-2-yl]pent-3-enamide (CID 89214782) is (Z,2E)-5-amino-2-ethylidene-N-[(3Z,5E)-5-(3-fluoro-2,6-dimethylmorpholin-4-yl)hepta-1,3,5-trien-2-yl]pent-3-enamide.
What is the SMILES notation for (Z,2E)-5-amino-2-ethylidene-N-[(3Z,5E)-5-(3-fluoro-2,6-dimethylmorpholin-4-yl)hepta-1,3,5-trien-2-yl]pent-3-enamide?
The canonical SMILES for (Z,2E)-5-amino-2-ethylidene-N-[(3Z,5E)-5-(3-fluoro-2,6-dimethylmorpholin-4-yl)hepta-1,3,5-trien-2-yl]pent-3-enamide is C=C(/C=C\C(=C/C)N1CC(C)OC(C)C1F)NC(=O)C(/C=C\CN)=C/C.
What is the InChIKey of (Z,2E)-5-amino-2-ethylidene-N-[(3Z,5E)-5-(3-fluoro-2,6-dimethylmorpholin-4-yl)hepta-1,3,5-trien-2-yl]pent-3-enamide?
The InChIKey is ZGTISHXWYRHXJX-GSQQQJKGSA-N. The full InChI is InChI=1S/C20H30FN3O2/c1-6-17(9-8-12-22)20(25)23-14(3)10-11-18(7-2)24-13-15(4)26-16(5)19(24)21/h6-11,15-16,19H,3,12-13,22H2,1-2,4-5H3,(H,23,25)/b9-8-,11-10-,17-6+,18-7+.
What are the key properties of (Z,2E)-5-amino-2-ethylidene-N-[(3Z,5E)-5-(3-fluoro-2,6-dimethylmorpholin-4-yl)hepta-1,3,5-trien-2-yl]pent-3-enamide?
(Z,2E)-5-amino-2-ethylidene-N-[(3Z,5E)-5-(3-fluoro-2,6-dimethylmorpholin-4-yl)hepta-1,3,5-trien-2-yl]pent-3-enamide has a molecular weight of 363.48 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2E)-5-amino-2-ethylidene-N-[(3Z,5E)-5-(3-fluoro-2,6-dimethylmorpholin-4-yl)hepta-1,3,5-trien-2-yl]pent-3-enamide is sourced from PubChem (CID 89214782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).