3-[2-fluoro-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-1-morpholin-4-ylprop-2-en-1-one

C21H29FN2O3 — CID 90042280

IUPAC3-[2-fluoro-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-1-morpholin-4-ylprop-2-en-1-one
SMILESCC(C)N1CCC(Oc2ccc(C=CC(=O)N3CCOCC3)c(F)c2)CC1
InChIInChI=1S/C21H29FN2O3/c1-16(2)23-9-7-18(8-10-23)27-19-5-3-17(20(22)15-19)4-6-21(25)24-11-13-26-14-12-24/h3-6,15-16,18H,7-14H2,1-2H3
InChIKeyJSIAJPLXOXAGNS-UHFFFAOYSA-N
MW376.47 g/mol
LogP2.95
Rot. Bonds5

About 3-[2-fluoro-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-1-morpholin-4-ylprop-2-en-1-one

3-[2-fluoro-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-1-morpholin-4-ylprop-2-en-1-one (PubChem CID 90042280) has the molecular formula C21H29FN2O3 and a molecular weight of 376.47 g/mol. Its IUPAC name is 3-[2-fluoro-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-1-morpholin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-[2-fluoro-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-1-morpholin-4-ylprop-2-en-1-one
PubChem CID90042280
Molecular FormulaC21H29FN2O3
Molecular Weight376.47 g/mol
Exact Mass376.22
IUPAC Name3-[2-fluoro-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-1-morpholin-4-ylprop-2-en-1-one
SMILESCC(C)N1CCC(Oc2ccc(C=CC(=O)N3CCOCC3)c(F)c2)CC1
InChIInChI=1S/C21H29FN2O3/c1-16(2)23-9-7-18(8-10-23)27-19-5-3-17(20(22)15-19)4-6-21(25)24-11-13-26-14-12-24/h3-6,15-16,18H,7-14H2,1-2H3
InChIKeyJSIAJPLXOXAGNS-UHFFFAOYSA-N
XLogP2.95
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-fluoro-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-1-morpholin-4-ylprop-2-en-1-one with MolForge

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Related Compounds

3-[4-(1-cyclobutylpiperidin-4-yl)oxy-2-fluorophenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 90042951
morpholin-4-yl-[4-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]piperazin-1-yl]methanone
CID 59250205
(2R,3R)-2,3-dihydroxybutanedioic acid;3-[3-methoxy-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 162340142
(4-propan-2-ylpiperazin-1-yl)-[6-(1-propan-2-ylpiperidin-4-yl)oxynaphthalen-2-yl]methanone
CID 69070920
(E)-1-morpholin-4-yl-3-[4-[3-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
CID 25032785
[6-(1-propan-2-ylpiperidin-4-yl)oxyquinolin-2-yl]-pyrrolidin-1-ylmethanone
CID 11617590
(E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 84563478
morpholin-4-yl-[5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone
CID 16727359
(4-methoxypiperidin-1-yl)-[6-(1-propan-2-ylpiperidin-4-yl)oxyquinolin-2-yl]methanone
CID 11654491
(E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(4-propoxyphenyl)prop-2-en-1-one
CID 84561806
(E)-3-(2,4-dimethylphenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 60703625
5-(1-propan-2-ylpiperidin-4-yl)oxy-1-benzothiophene-2-carboxylic acid
CID 68728287

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-1-morpholin-4-ylprop-2-en-1-one?
The IUPAC name of 3-[2-fluoro-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-1-morpholin-4-ylprop-2-en-1-one (CID 90042280) is 3-[2-fluoro-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-1-morpholin-4-ylprop-2-en-1-one.
What is the SMILES notation for 3-[2-fluoro-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-1-morpholin-4-ylprop-2-en-1-one?
The canonical SMILES for 3-[2-fluoro-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-1-morpholin-4-ylprop-2-en-1-one is CC(C)N1CCC(Oc2ccc(C=CC(=O)N3CCOCC3)c(F)c2)CC1.
What is the InChIKey of 3-[2-fluoro-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-1-morpholin-4-ylprop-2-en-1-one?
The InChIKey is JSIAJPLXOXAGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O3/c1-16(2)23-9-7-18(8-10-23)27-19-5-3-17(20(22)15-19)4-6-21(25)24-11-13-26-14-12-24/h3-6,15-16,18H,7-14H2,1-2H3.
What are the key properties of 3-[2-fluoro-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-1-morpholin-4-ylprop-2-en-1-one?
3-[2-fluoro-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-1-morpholin-4-ylprop-2-en-1-one has a molecular weight of 376.47 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-1-morpholin-4-ylprop-2-en-1-one is sourced from PubChem (CID 90042280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).