(2Z)-4-[1-(2-chloro-3-fluoro-4-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]morpholin-3-one

C23H22ClFN4O3 — CID 143467329

IUPAC(2Z)-4-[1-(2-chloro-3-fluoro-4-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]morpholin-3-one
SMILESCOc1cc(/C=C2\OCCN(C(C)c3ccnc(Cl)c3F)C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C23H22ClFN4O3/c1-14-12-28(13-27-14)18-5-4-16(10-19(18)31-3)11-20-23(30)29(8-9-32-20)15(2)17-6-7-26-22(24)21(17)25/h4-7,10-13,15H,8-9H2,1-3H3/b20-11-
InChIKeyUJHCGLMXFYBVOO-JAIQZWGSSA-N
MW456.91 g/mol
LogP4.34
Rot. Bonds5

About (2Z)-4-[1-(2-chloro-3-fluoro-4-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]morpholin-3-one

(2Z)-4-[1-(2-chloro-3-fluoro-4-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]morpholin-3-one (PubChem CID 143467329) has the molecular formula C23H22ClFN4O3 and a molecular weight of 456.91 g/mol. Its IUPAC name is (2Z)-4-[1-(2-chloro-3-fluoro-4-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]morpholin-3-one.

Molecular Properties

Compound Name(2Z)-4-[1-(2-chloro-3-fluoro-4-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]morpholin-3-one
PubChem CID143467329
Molecular FormulaC23H22ClFN4O3
Molecular Weight456.91 g/mol
Exact Mass456.14
IUPAC Name(2Z)-4-[1-(2-chloro-3-fluoro-4-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]morpholin-3-one
SMILESCOc1cc(/C=C2\OCCN(C(C)c3ccnc(Cl)c3F)C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C23H22ClFN4O3/c1-14-12-28(13-27-14)18-5-4-16(10-19(18)31-3)11-20-23(30)29(8-9-32-20)15(2)17-6-7-26-22(24)21(17)25/h4-7,10-13,15H,8-9H2,1-3H3/b20-11-
InChIKeyUJHCGLMXFYBVOO-JAIQZWGSSA-N
XLogP4.34
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.91
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(1S)-1-(2,6-difluoro-3-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]morpholin-3-one
CID 69007146
(2Z,6S)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methyl-4-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]morpholin-3-one
CID 16739018
(3E)-1-[(1R)-1-(2,5-difluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 59170999
(6S)-4-[(1S)-1-(2,6-difluoro-3-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one
CID 68719011
4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-methyl-6,7-dihydro-2H-[1,4]oxazino[4,3-b][1,2,4]triazin-3-one
CID 75171422
(3E)-1-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 59170682
(3E)-1-[(1R)-1-(3,5-difluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 59170659
(6S)-4-[(1R)-1-(6-chloro-3-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methylmorpholin-3-one
CID 91036092
(6S,9aR)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one
CID 90867734
(3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;hydrate;hydrobromide
CID 16725527
(10Z)-5-[(4-fluorophenyl)methyl]-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3,7,8-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazepin-4-one
CID 143987623
3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,3,5]thiatriazolo[4,3-c][1,4]oxazine 2-oxide
CID 123320888

Frequently Asked Questions

What is the IUPAC name of (2Z)-4-[1-(2-chloro-3-fluoro-4-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]morpholin-3-one?
The IUPAC name of (2Z)-4-[1-(2-chloro-3-fluoro-4-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]morpholin-3-one (CID 143467329) is (2Z)-4-[1-(2-chloro-3-fluoro-4-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]morpholin-3-one.
What is the SMILES notation for (2Z)-4-[1-(2-chloro-3-fluoro-4-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]morpholin-3-one?
The canonical SMILES for (2Z)-4-[1-(2-chloro-3-fluoro-4-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]morpholin-3-one is COc1cc(/C=C2\OCCN(C(C)c3ccnc(Cl)c3F)C2=O)ccc1-n1cnc(C)c1.
What is the InChIKey of (2Z)-4-[1-(2-chloro-3-fluoro-4-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]morpholin-3-one?
The InChIKey is UJHCGLMXFYBVOO-JAIQZWGSSA-N. The full InChI is InChI=1S/C23H22ClFN4O3/c1-14-12-28(13-27-14)18-5-4-16(10-19(18)31-3)11-20-23(30)29(8-9-32-20)15(2)17-6-7-26-22(24)21(17)25/h4-7,10-13,15H,8-9H2,1-3H3/b20-11-.
What are the key properties of (2Z)-4-[1-(2-chloro-3-fluoro-4-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]morpholin-3-one?
(2Z)-4-[1-(2-chloro-3-fluoro-4-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]morpholin-3-one has a molecular weight of 456.91 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-[1-(2-chloro-3-fluoro-4-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]morpholin-3-one is sourced from PubChem (CID 143467329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).