methyl (Z)-3-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]prop-2-enoate

C18H19FN2O2 — CID 121433037

IUPACmethyl (Z)-3-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]prop-2-enoate
SMILESCOC(=O)/C=C\C1CCN(c2nccc3ccc(F)cc23)CC1
InChIInChI=1S/C18H19FN2O2/c1-23-17(22)5-2-13-7-10-21(11-8-13)18-16-12-15(19)4-3-14(16)6-9-20-18/h2-6,9,12-13H,7-8,10-11H2,1H3/b5-2-
InChIKeyUCLSGWYBAPRAED-DJWKRKHSSA-N
MW314.36 g/mol
LogP3.32
Rot. Bonds3

About methyl (Z)-3-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]prop-2-enoate

methyl (Z)-3-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]prop-2-enoate (PubChem CID 121433037) has the molecular formula C18H19FN2O2 and a molecular weight of 314.36 g/mol. Its IUPAC name is methyl (Z)-3-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]prop-2-enoate
PubChem CID121433037
Molecular FormulaC18H19FN2O2
Molecular Weight314.36 g/mol
Exact Mass314.14
IUPAC Namemethyl (Z)-3-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]prop-2-enoate
SMILESCOC(=O)/C=C\C1CCN(c2nccc3ccc(F)cc23)CC1
InChIInChI=1S/C18H19FN2O2/c1-23-17(22)5-2-13-7-10-21(11-8-13)18-16-12-15(19)4-3-14(16)6-9-20-18/h2-6,9,12-13H,7-8,10-11H2,1H3/b5-2-
InChIKeyUCLSGWYBAPRAED-DJWKRKHSSA-N
XLogP3.32
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (Z)-3-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]prop-2-enoate with MolForge

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Related Compounds

[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]methanol
CID 121417659
1-(7-fluoroisoquinolin-1-yl)-3-methoxypiperidin-4-amine
CID 121415476
ethyl-[1-(6-fluoroisoquinolin-1-yl)piperidin-4-yl]carbamic acid
CID 174501271
ethyl 4-amino-1-(7-fluoroisoquinolin-1-yl)piperidine-3-carboxylate;hydrochloride
CID 121415486
2-[1-(6-fluoroisoquinolin-1-yl)piperidin-4-yl]ethyl methanesulfonate
CID 21096929
6-fluoro-4-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]chromen-2-one
CID 121415524
methyl 7-fluoroisoquinoline-1-carboxylate
CID 82572059
7-fluoro-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]isoquinoline
CID 122147451
dilithium;carbon dioxide;3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]propanoate;N'-(1-cyclohexylpropyl)-N-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]ethane-1,2-diamine;hydroxide
CID 158178530
[1-(7-methoxyisoquinolin-1-yl)piperidin-4-yl]methanamine
CID 106536607
(2S)-2-cyclohexyl-2-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]acetic acid
CID 121417730
N-(3-ethoxypropyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide
CID 53102347

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]prop-2-enoate?
The IUPAC name of methyl (Z)-3-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]prop-2-enoate (CID 121433037) is methyl (Z)-3-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]prop-2-enoate?
The canonical SMILES for methyl (Z)-3-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]prop-2-enoate is COC(=O)/C=C\C1CCN(c2nccc3ccc(F)cc23)CC1.
What is the InChIKey of methyl (Z)-3-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]prop-2-enoate?
The InChIKey is UCLSGWYBAPRAED-DJWKRKHSSA-N. The full InChI is InChI=1S/C18H19FN2O2/c1-23-17(22)5-2-13-7-10-21(11-8-13)18-16-12-15(19)4-3-14(16)6-9-20-18/h2-6,9,12-13H,7-8,10-11H2,1H3/b5-2-.
What are the key properties of methyl (Z)-3-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]prop-2-enoate?
methyl (Z)-3-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]prop-2-enoate has a molecular weight of 314.36 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]prop-2-enoate is sourced from PubChem (CID 121433037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).