1-[2-(3-fluoro-4-hydroxypiperidin-1-yl)ethyl]-7-methoxyquinoxalin-2-one;1-[2-(3-fluoro-4-oxopiperidin-1-yl)ethyl]-7-methoxyquinoxalin-2-one;2-(7-methoxy-2-oxoquinoxalin-1-yl)acetaldehyde

C43H48F2N8O9 — CID 158722312

IUPAC1-[2-(3-fluoro-4-hydroxypiperidin-1-yl)ethyl]-7-methoxyquinoxalin-2-one;1-[2-(3-fluoro-4-oxopiperidin-1-yl)ethyl]-7-methoxyquinoxalin-2-one;2-(7-methoxy-2-oxoquinoxalin-1-yl)acetaldehyde
SMILESCOc1ccc2ncc(=O)n(CC=O)c2c1.COc1ccc2ncc(=O)n(CCN3CCC(=O)C(F)C3)c2c1.COc1ccc2ncc(=O)n(CCN3CCC(O)C(F)C3)c2c1
InChIInChI=1S/C16H20FN3O3.C16H18FN3O3.C11H10N2O3/c2*1-23-11-2-3-13-14(8-11)20(16(22)9-18-13)7-6-19-5-4-15(21)12(17)10-19;1-16-8-2-3-9-10(6-8)13(4-5-14)11(15)7-12-9/h2-3,8-9,12,15,21H,4-7,10H2,1H3;2-3,8-9,12H,4-7,10H2,1H3;2-3,5-7H,4H2,1H3
InChIKeyIKBKMSDQOUAJBZ-UHFFFAOYSA-N
MW858.90 g/mol
LogP2.43
Rot. Bonds11

About 1-[2-(3-fluoro-4-hydroxypiperidin-1-yl)ethyl]-7-methoxyquinoxalin-2-one;1-[2-(3-fluoro-4-oxopiperidin-1-yl)ethyl]-7-methoxyquinoxalin-2-one;2-(7-methoxy-2-oxoquinoxalin-1-yl)acetaldehyde

1-[2-(3-fluoro-4-hydroxypiperidin-1-yl)ethyl]-7-methoxyquinoxalin-2-one;1-[2-(3-fluoro-4-oxopiperidin-1-yl)ethyl]-7-methoxyquinoxalin-2-one;2-(7-methoxy-2-oxoquinoxalin-1-yl)acetaldehyde (PubChem CID 158722312) has the molecular formula C43H48F2N8O9 and a molecular weight of 858.90 g/mol. Its IUPAC name is 1-[2-(3-fluoro-4-hydroxypiperidin-1-yl)ethyl]-7-methoxyquinoxalin-2-one;1-[2-(3-fluoro-4-oxopiperidin-1-yl)ethyl]-7-methoxyquinoxalin-2-one;2-(7-methoxy-2-oxoquinoxalin-1-yl)acetaldehyde.

Molecular Properties

Compound Name1-[2-(3-fluoro-4-hydroxypiperidin-1-yl)ethyl]-7-methoxyquinoxalin-2-one;1-[2-(3-fluoro-4-oxopiperidin-1-yl)ethyl]-7-methoxyquinoxalin-2-one;2-(7-methoxy-2-oxoquinoxalin-1-yl)acetaldehyde
PubChem CID158722312
Molecular FormulaC43H48F2N8O9
Molecular Weight858.90 g/mol
Exact Mass858.35
IUPAC Name1-[2-(3-fluoro-4-hydroxypiperidin-1-yl)ethyl]-7-methoxyquinoxalin-2-one;1-[2-(3-fluoro-4-oxopiperidin-1-yl)ethyl]-7-methoxyquinoxalin-2-one;2-(7-methoxy-2-oxoquinoxalin-1-yl)acetaldehyde
SMILESCOc1ccc2ncc(=O)n(CC=O)c2c1.COc1ccc2ncc(=O)n(CCN3CCC(=O)C(F)C3)c2c1.COc1ccc2ncc(=O)n(CCN3CCC(O)C(F)C3)c2c1
InChIInChI=1S/C16H20FN3O3.C16H18FN3O3.C11H10N2O3/c2*1-23-11-2-3-13-14(8-11)20(16(22)9-18-13)7-6-19-5-4-15(21)12(17)10-19;1-16-8-2-3-9-10(6-8)13(4-5-14)11(15)7-12-9/h2-3,8-9,12,15,21H,4-7,10H2,1H3;2-3,8-9,12H,4-7,10H2,1H3;2-3,5-7H,4H2,1H3
InChIKeyIKBKMSDQOUAJBZ-UHFFFAOYSA-N
XLogP2.43
TPSA193.21 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.90
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 1-[2-(3-fluoro-4-hydroxypiperidin-1-yl)ethyl]-7-methoxyquinoxalin-2-one;1-[2-(3-fluoro-4-oxopiperidin-1-yl)ethyl]-7-methoxyquinoxalin-2-one;2-(7-methoxy-2-oxoquinoxalin-1-yl)acetaldehyde with MolForge

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Related Compounds

1-[2-(3-fluoro-4-oxopiperidin-1-yl)ethyl]-7-methoxyquinoxalin-2-one
CID 59398367
1-[2-(4-amino-3-hydroxypiperidin-1-yl)ethyl]-7-methoxyquinoxalin-2-one;hydrochloride
CID 172706824
[1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl] N-tert-butylcarbamate
CID 123961295
1-[2-[(3S,4R)-4-amino-3-hydroxypiperidin-1-yl]ethyl]-7-methoxy-1,5-naphthyridin-2-one;dihydrochloride
CID 67498576
tert-butyl-[(3S,4R)-3-hydroxy-1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamic acid
CID 67996141
tert-butyl N-[(3R,4S)-3-methoxy-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate
CID 86642274
tert-butyl 2-[1-[2-(7-isocyano-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]acetate;2-(7-isocyano-2-oxoquinoxalin-1-yl)acetaldehyde
CID 158562746
7-methoxy-1-prop-2-enylquinoxalin-2-one
CID 68810513
1-[2-[4-[(4-ethylphenyl)methylamino]piperidin-1-yl]ethyl]-7-methoxyquinoxalin-2-one
CID 59398079
tert-butyl N-[(3S,4S)-3-hydroxy-1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamate
CID 68993144
tert-butyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamate;2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)acetaldehyde
CID 161219603
6-[[[(3R,4S)-3-hydroxy-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;dihydrochloride
CID 25008766

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluoro-4-hydroxypiperidin-1-yl)ethyl]-7-methoxyquinoxalin-2-one;1-[2-(3-fluoro-4-oxopiperidin-1-yl)ethyl]-7-methoxyquinoxalin-2-one;2-(7-methoxy-2-oxoquinoxalin-1-yl)acetaldehyde?
The IUPAC name of 1-[2-(3-fluoro-4-hydroxypiperidin-1-yl)ethyl]-7-methoxyquinoxalin-2-one;1-[2-(3-fluoro-4-oxopiperidin-1-yl)ethyl]-7-methoxyquinoxalin-2-one;2-(7-methoxy-2-oxoquinoxalin-1-yl)acetaldehyde (CID 158722312) is 1-[2-(3-fluoro-4-hydroxypiperidin-1-yl)ethyl]-7-methoxyquinoxalin-2-one;1-[2-(3-fluoro-4-oxopiperidin-1-yl)ethyl]-7-methoxyquinoxalin-2-one;2-(7-methoxy-2-oxoquinoxalin-1-yl)acetaldehyde.
What is the SMILES notation for 1-[2-(3-fluoro-4-hydroxypiperidin-1-yl)ethyl]-7-methoxyquinoxalin-2-one;1-[2-(3-fluoro-4-oxopiperidin-1-yl)ethyl]-7-methoxyquinoxalin-2-one;2-(7-methoxy-2-oxoquinoxalin-1-yl)acetaldehyde?
The canonical SMILES for 1-[2-(3-fluoro-4-hydroxypiperidin-1-yl)ethyl]-7-methoxyquinoxalin-2-one;1-[2-(3-fluoro-4-oxopiperidin-1-yl)ethyl]-7-methoxyquinoxalin-2-one;2-(7-methoxy-2-oxoquinoxalin-1-yl)acetaldehyde is COc1ccc2ncc(=O)n(CC=O)c2c1.COc1ccc2ncc(=O)n(CCN3CCC(=O)C(F)C3)c2c1.COc1ccc2ncc(=O)n(CCN3CCC(O)C(F)C3)c2c1.
What is the InChIKey of 1-[2-(3-fluoro-4-hydroxypiperidin-1-yl)ethyl]-7-methoxyquinoxalin-2-one;1-[2-(3-fluoro-4-oxopiperidin-1-yl)ethyl]-7-methoxyquinoxalin-2-one;2-(7-methoxy-2-oxoquinoxalin-1-yl)acetaldehyde?
The InChIKey is IKBKMSDQOUAJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O3.C16H18FN3O3.C11H10N2O3/c2*1-23-11-2-3-13-14(8-11)20(16(22)9-18-13)7-6-19-5-4-15(21)12(17)10-19;1-16-8-2-3-9-10(6-8)13(4-5-14)11(15)7-12-9/h2-3,8-9,12,15,21H,4-7,10H2,1H3;2-3,8-9,12H,4-7,10H2,1H3;2-3,5-7H,4H2,1H3.
What are the key properties of 1-[2-(3-fluoro-4-hydroxypiperidin-1-yl)ethyl]-7-methoxyquinoxalin-2-one;1-[2-(3-fluoro-4-oxopiperidin-1-yl)ethyl]-7-methoxyquinoxalin-2-one;2-(7-methoxy-2-oxoquinoxalin-1-yl)acetaldehyde?
1-[2-(3-fluoro-4-hydroxypiperidin-1-yl)ethyl]-7-methoxyquinoxalin-2-one;1-[2-(3-fluoro-4-oxopiperidin-1-yl)ethyl]-7-methoxyquinoxalin-2-one;2-(7-methoxy-2-oxoquinoxalin-1-yl)acetaldehyde has a molecular weight of 858.90 g/mol, XLogP of 2.43, 11 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluoro-4-hydroxypiperidin-1-yl)ethyl]-7-methoxyquinoxalin-2-one;1-[2-(3-fluoro-4-oxopiperidin-1-yl)ethyl]-7-methoxyquinoxalin-2-one;2-(7-methoxy-2-oxoquinoxalin-1-yl)acetaldehyde is sourced from PubChem (CID 158722312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).