(Z)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile

C18H20FN3O2 — CID 126105725

IUPAC(Z)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(N2CCCC2)c(F)c1)C(=O)N1CCOCC1
InChIInChI=1S/C18H20FN3O2/c19-16-12-14(3-4-17(16)21-5-1-2-6-21)11-15(13-20)18(23)22-7-9-24-10-8-22/h3-4,11-12H,1-2,5-10H2/b15-11-
InChIKeyRAAGBSJDWXZYGI-PTNGSMBKSA-N
MW329.38 g/mol
LogP2.19
Rot. Bonds3

About (Z)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile

(Z)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile (PubChem CID 126105725) has the molecular formula C18H20FN3O2 and a molecular weight of 329.38 g/mol. Its IUPAC name is (Z)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
PubChem CID126105725
Molecular FormulaC18H20FN3O2
Molecular Weight329.38 g/mol
Exact Mass329.15
IUPAC Name(Z)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(N2CCCC2)c(F)c1)C(=O)N1CCOCC1
InChIInChI=1S/C18H20FN3O2/c19-16-12-14(3-4-17(16)21-5-1-2-6-21)11-15(13-20)18(23)22-7-9-24-10-8-22/h3-4,11-12H,1-2,5-10H2/b15-11-
InChIKeyRAAGBSJDWXZYGI-PTNGSMBKSA-N
XLogP2.19
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.19
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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Related Compounds

(E)-3-(4-methylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 40556389
(Z)-3-[4-(2-fluorophenyl)piperazin-1-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843847
(Z)-3-[4-(4-methylphenyl)sulfanylphenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 126249576
(Z)-3-(3-bromophenyl)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 2423313
3-[4-(diethylamino)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 4244992
(E)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide
CID 46518828
(E)-3-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxy-4-methoxyphenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 126013955
(E)-3-(3-bromo-4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 1492704
ethanol;(E)-3-(4-fluorophenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 21179251
3-(4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 171130078
3-(4-methylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 4666203
(E)-2-(4-bromophenyl)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 126077788

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile (CID 126105725) is (Z)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile is N#C/C(=C/c1ccc(N2CCCC2)c(F)c1)C(=O)N1CCOCC1.
What is the InChIKey of (Z)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The InChIKey is RAAGBSJDWXZYGI-PTNGSMBKSA-N. The full InChI is InChI=1S/C18H20FN3O2/c19-16-12-14(3-4-17(16)21-5-1-2-6-21)11-15(13-20)18(23)22-7-9-24-10-8-22/h3-4,11-12H,1-2,5-10H2/b15-11-.
What are the key properties of (Z)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile?
(Z)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile has a molecular weight of 329.38 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 126105725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).