(E)-3-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2-(morpholine-4-carbonyl)prop-2-enenitrile

C22H28FN3O2 — CID 50861230

IUPAC(E)-3-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
SMILESCCN1c2cc(F)c(/C=C(\C#N)C(=O)N3CCOCC3)cc2C(C)CC1(C)C
InChIInChI=1S/C22H28FN3O2/c1-5-26-20-12-19(23)16(11-18(20)15(2)13-22(26,3)4)10-17(14-24)21(27)25-6-8-28-9-7-25/h10-12,15H,5-9,13H2,1-4H3/b17-10+
InChIKeyRQEBFQVKNUYICO-LICLKQGHSA-N
MW385.48 g/mol
LogP3.70
Rot. Bonds3

About (E)-3-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2-(morpholine-4-carbonyl)prop-2-enenitrile

(E)-3-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2-(morpholine-4-carbonyl)prop-2-enenitrile (PubChem CID 50861230) has the molecular formula C22H28FN3O2 and a molecular weight of 385.48 g/mol. Its IUPAC name is (E)-3-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2-(morpholine-4-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
PubChem CID50861230
Molecular FormulaC22H28FN3O2
Molecular Weight385.48 g/mol
Exact Mass385.22
IUPAC Name(E)-3-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
SMILESCCN1c2cc(F)c(/C=C(\C#N)C(=O)N3CCOCC3)cc2C(C)CC1(C)C
InChIInChI=1S/C22H28FN3O2/c1-5-26-20-12-19(23)16(11-18(20)15(2)13-22(26,3)4)10-17(14-24)21(27)25-6-8-28-9-7-25/h10-12,15H,5-9,13H2,1-4H3/b17-10+
InChIKeyRQEBFQVKNUYICO-LICLKQGHSA-N
XLogP3.70
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2-(morpholine-4-carbonyl)prop-2-enenitrile (CID 50861230) is (E)-3-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2-(morpholine-4-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2-(morpholine-4-carbonyl)prop-2-enenitrile is CCN1c2cc(F)c(/C=C(\C#N)C(=O)N3CCOCC3)cc2C(C)CC1(C)C.
What is the InChIKey of (E)-3-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The InChIKey is RQEBFQVKNUYICO-LICLKQGHSA-N. The full InChI is InChI=1S/C22H28FN3O2/c1-5-26-20-12-19(23)16(11-18(20)15(2)13-22(26,3)4)10-17(14-24)21(27)25-6-8-28-9-7-25/h10-12,15H,5-9,13H2,1-4H3/b17-10+.
What are the key properties of (E)-3-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2-(morpholine-4-carbonyl)prop-2-enenitrile?
(E)-3-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2-(morpholine-4-carbonyl)prop-2-enenitrile has a molecular weight of 385.48 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2-(morpholine-4-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 50861230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).