2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5-nitroisoindole-1,3-dione

C22H19FN4O5 — CID 15378694

IUPAC2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5-nitroisoindole-1,3-dione
SMILESO=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C22H19FN4O5/c23-14-1-3-17-19(11-14)32-24-20(17)13-5-7-25(8-6-13)9-10-26-21(28)16-4-2-15(27(30)31)12-18(16)22(26)29/h1-4,11-13H,5-10H2
InChIKeyIEASCCZAONDIKO-UHFFFAOYSA-N
MW438.42 g/mol
LogP3.35
Rot. Bonds5

About 2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5-nitroisoindole-1,3-dione

2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5-nitroisoindole-1,3-dione (PubChem CID 15378694) has the molecular formula C22H19FN4O5 and a molecular weight of 438.42 g/mol. Its IUPAC name is 2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5-nitroisoindole-1,3-dione
PubChem CID15378694
Molecular FormulaC22H19FN4O5
Molecular Weight438.42 g/mol
Exact Mass438.13
IUPAC Name2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5-nitroisoindole-1,3-dione
SMILESO=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C22H19FN4O5/c23-14-1-3-17-19(11-14)32-24-20(17)13-5-7-25(8-6-13)9-10-26-21(28)16-4-2-15(27(30)31)12-18(16)22(26)29/h1-4,11-13H,5-10H2
InChIKeyIEASCCZAONDIKO-UHFFFAOYSA-N
XLogP3.35
TPSA109.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze 2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5-nitroisoindole-1,3-dione with MolForge

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Related Compounds

5-amino-2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione;but-2-enedioic acid
CID 67071085
2-[[4-[4-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]phenyl]phenyl]methyl]isoindole-1,3-dione
CID 139959533
2-[[3-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]quinoxalin-2-yl]methyl]isoindole-1,3-dione
CID 139959494
4-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione
CID 14576394
6-fluoro-3-[1-(2-pyrazol-1-ylethyl)piperidin-4-yl]-1,2-benzoxazole
CID 163352050
6-fluoro-3-(1-heptylpiperidin-4-yl)-1,2-benzoxazole
CID 174359166
2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-6,7-dimethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 170960894
6-fluoro-3-[1-[2-(4-methylpyrazol-1-yl)ethyl]piperidin-4-yl]-1,2-benzoxazole
CID 163352118
4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexan-1-amine
CID 25206209
6-fluoro-3-[1-(4-pyrrol-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole
CID 141322820
8-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione
CID 14576395
2-[2-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione
CID 67691316

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5-nitroisoindole-1,3-dione (CID 15378694) is 2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5-nitroisoindole-1,3-dione is O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CCN1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of 2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5-nitroisoindole-1,3-dione?
The InChIKey is IEASCCZAONDIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O5/c23-14-1-3-17-19(11-14)32-24-20(17)13-5-7-25(8-6-13)9-10-26-21(28)16-4-2-15(27(30)31)12-18(16)22(26)29/h1-4,11-13H,5-10H2.
What are the key properties of 2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5-nitroisoindole-1,3-dione?
2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5-nitroisoindole-1,3-dione has a molecular weight of 438.42 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 15378694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).