7-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carbonyl]-2-(2-methoxyethyl)-3H-isoindol-1-one

C22H24FN3O4 — CID 95801017

IUPAC7-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carbonyl]-2-(2-methoxyethyl)-3H-isoindol-1-one
SMILESCOCCN1Cc2cccc(C(=O)N3CCC(O)(c4cccnc4F)CC3)c2C1=O
InChIInChI=1S/C22H24FN3O4/c1-30-13-12-26-14-15-4-2-5-16(18(15)21(26)28)20(27)25-10-7-22(29,8-11-25)17-6-3-9-24-19(17)23/h2-6,9,29H,7-8,10-14H2,1H3
InChIKeyOQVVKXYMTMZIGU-UHFFFAOYSA-N
MW413.45 g/mol
LogP1.95
Rot. Bonds5

About 7-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carbonyl]-2-(2-methoxyethyl)-3H-isoindol-1-one

7-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carbonyl]-2-(2-methoxyethyl)-3H-isoindol-1-one (PubChem CID 95801017) has the molecular formula C22H24FN3O4 and a molecular weight of 413.45 g/mol. Its IUPAC name is 7-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carbonyl]-2-(2-methoxyethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name7-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carbonyl]-2-(2-methoxyethyl)-3H-isoindol-1-one
PubChem CID95801017
Molecular FormulaC22H24FN3O4
Molecular Weight413.45 g/mol
Exact Mass413.18
IUPAC Name7-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carbonyl]-2-(2-methoxyethyl)-3H-isoindol-1-one
SMILESCOCCN1Cc2cccc(C(=O)N3CCC(O)(c4cccnc4F)CC3)c2C1=O
InChIInChI=1S/C22H24FN3O4/c1-30-13-12-26-14-15-4-2-5-16(18(15)21(26)28)20(27)25-10-7-22(29,8-11-25)17-6-3-9-24-19(17)23/h2-6,9,29H,7-8,10-14H2,1H3
InChIKeyOQVVKXYMTMZIGU-UHFFFAOYSA-N
XLogP1.95
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1-methylpyrazole-3-carboxamide
CID 110244989
2-(2-methoxyethyl)-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxamide
CID 5308909
N-cycloheptyl-2-(2-methoxyethyl)-3-oxo-1H-isoindole-4-carboxamide
CID 3242240
N-(4-chlorophenyl)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-4-carboxamide
CID 46253514
benzyl 4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carboxylate
CID 12016071
1-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidin-1-yl]-3-(5-methyl-3,4-dihydropyrazol-2-yl)propan-1-one
CID 110244987
2-(2-methoxyethyl)-N-(2-methoxyphenyl)-3-oxo-1H-isoindole-4-carboxamide
CID 3239814
N-(3,4-dimethylphenyl)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-4-carboxamide
CID 3238535
[1-(2-methoxyethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-pyrrolidin-1-ylmethanone
CID 97369106
7-[(1R,5S)-3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-methyl-3H-isoindol-1-one
CID 95808056
N-(2,4-dichlorophenyl)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-4-carboxamide
CID 15991016
1-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidin-1-yl]-3-(furan-2-yl)-4-methylpentan-1-one
CID 110220567

Frequently Asked Questions

What is the IUPAC name of 7-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carbonyl]-2-(2-methoxyethyl)-3H-isoindol-1-one?
The IUPAC name of 7-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carbonyl]-2-(2-methoxyethyl)-3H-isoindol-1-one (CID 95801017) is 7-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carbonyl]-2-(2-methoxyethyl)-3H-isoindol-1-one.
What is the SMILES notation for 7-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carbonyl]-2-(2-methoxyethyl)-3H-isoindol-1-one?
The canonical SMILES for 7-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carbonyl]-2-(2-methoxyethyl)-3H-isoindol-1-one is COCCN1Cc2cccc(C(=O)N3CCC(O)(c4cccnc4F)CC3)c2C1=O.
What is the InChIKey of 7-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carbonyl]-2-(2-methoxyethyl)-3H-isoindol-1-one?
The InChIKey is OQVVKXYMTMZIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O4/c1-30-13-12-26-14-15-4-2-5-16(18(15)21(26)28)20(27)25-10-7-22(29,8-11-25)17-6-3-9-24-19(17)23/h2-6,9,29H,7-8,10-14H2,1H3.
What are the key properties of 7-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carbonyl]-2-(2-methoxyethyl)-3H-isoindol-1-one?
7-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carbonyl]-2-(2-methoxyethyl)-3H-isoindol-1-one has a molecular weight of 413.45 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carbonyl]-2-(2-methoxyethyl)-3H-isoindol-1-one is sourced from PubChem (CID 95801017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).