2-[4-fluoro-1-(3-nitro-4-pyridinyl)piperidin-3-yl]isoindole-1,3-dione

C18H15FN4O4 — CID 77419824

IUPAC2-[4-fluoro-1-(3-nitro-4-pyridinyl)piperidin-3-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C1CN(c2ccncc2[N+](=O)[O-])CCC1F
InChIInChI=1S/C18H15FN4O4/c19-13-6-8-21(14-5-7-20-9-15(14)23(26)27)10-16(13)22-17(24)11-3-1-2-4-12(11)18(22)25/h1-5,7,9,13,16H,6,8,10H2
InChIKeyVPNYDRJDCGVQLI-UHFFFAOYSA-N
MW370.34 g/mol
LogP2.20
Rot. Bonds3

About 2-[4-fluoro-1-(3-nitro-4-pyridinyl)piperidin-3-yl]isoindole-1,3-dione

2-[4-fluoro-1-(3-nitro-4-pyridinyl)piperidin-3-yl]isoindole-1,3-dione (PubChem CID 77419824) has the molecular formula C18H15FN4O4 and a molecular weight of 370.34 g/mol. Its IUPAC name is 2-[4-fluoro-1-(3-nitro-4-pyridinyl)piperidin-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-fluoro-1-(3-nitro-4-pyridinyl)piperidin-3-yl]isoindole-1,3-dione
PubChem CID77419824
Molecular FormulaC18H15FN4O4
Molecular Weight370.34 g/mol
Exact Mass370.11
IUPAC Name2-[4-fluoro-1-(3-nitro-4-pyridinyl)piperidin-3-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C1CN(c2ccncc2[N+](=O)[O-])CCC1F
InChIInChI=1S/C18H15FN4O4/c19-13-6-8-21(14-5-7-20-9-15(14)23(26)27)10-16(13)22-17(24)11-3-1-2-4-12(11)18(22)25/h1-5,7,9,13,16H,6,8,10H2
InChIKeyVPNYDRJDCGVQLI-UHFFFAOYSA-N
XLogP2.20
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.34
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-methyl-1-(3-nitro-4-pyridinyl)pyrrolidin-3-amine
CID 115300967
3-(3-nitro-4-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314559
tert-butyl (3aS,7aR)-5-(3-nitro-4-pyridinyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate
CID 69047240
1-(3-nitro-4-pyridinyl)piperidin-4-one
CID 28889589
(3S,4R)-1-(3-nitro-4-pyridinyl)-4-pyrrolidin-1-ylpyrrolidin-3-ol
CID 124734466
[1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid
CID 69046948
1-[1-(3-nitro-4-pyridinyl)piperidin-4-yl]ethanol
CID 113234220
[4-(3-nitro-4-pyridinyl)morpholin-2-yl]methanamine
CID 114399426
2-[1-(3-nitro-4-pyridinyl)piperidin-3-yl]ethanol
CID 62358308
2-methyl-2-[1-(3-nitro-4-pyridinyl)piperidin-3-yl]propanoic acid
CID 83199130
2-[1-(3-nitro-4-pyridinyl)piperidin-4-yl]oxyacetic acid
CID 63904871
1-(3-nitro-4-pyridinyl)pyrrolidine-2-carboxylic acid
CID 43114072

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-1-(3-nitro-4-pyridinyl)piperidin-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[4-fluoro-1-(3-nitro-4-pyridinyl)piperidin-3-yl]isoindole-1,3-dione (CID 77419824) is 2-[4-fluoro-1-(3-nitro-4-pyridinyl)piperidin-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-fluoro-1-(3-nitro-4-pyridinyl)piperidin-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-fluoro-1-(3-nitro-4-pyridinyl)piperidin-3-yl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C1CN(c2ccncc2[N+](=O)[O-])CCC1F.
What is the InChIKey of 2-[4-fluoro-1-(3-nitro-4-pyridinyl)piperidin-3-yl]isoindole-1,3-dione?
The InChIKey is VPNYDRJDCGVQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O4/c19-13-6-8-21(14-5-7-20-9-15(14)23(26)27)10-16(13)22-17(24)11-3-1-2-4-12(11)18(22)25/h1-5,7,9,13,16H,6,8,10H2.
What are the key properties of 2-[4-fluoro-1-(3-nitro-4-pyridinyl)piperidin-3-yl]isoindole-1,3-dione?
2-[4-fluoro-1-(3-nitro-4-pyridinyl)piperidin-3-yl]isoindole-1,3-dione has a molecular weight of 370.34 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-1-(3-nitro-4-pyridinyl)piperidin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 77419824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).