2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxypropyl]isoindole-1,3-dione

C23H22FN3O4 — CID 57339702

IUPAC2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxypropyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC(CO)N1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C23H22FN3O4/c24-15-5-6-19-20(11-15)31-25-21(19)14-7-9-26(10-8-14)16(13-28)12-27-22(29)17-3-1-2-4-18(17)23(27)30/h1-6,11,14,16,28H,7-10,12-13H2
InChIKeyBONUULCCSWZFOA-UHFFFAOYSA-N
MW423.44 g/mol
LogP2.80
Rot. Bonds5

About 2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxypropyl]isoindole-1,3-dione

2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxypropyl]isoindole-1,3-dione (PubChem CID 57339702) has the molecular formula C23H22FN3O4 and a molecular weight of 423.44 g/mol. Its IUPAC name is 2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxypropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxypropyl]isoindole-1,3-dione
PubChem CID57339702
Molecular FormulaC23H22FN3O4
Molecular Weight423.44 g/mol
Exact Mass423.16
IUPAC Name2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxypropyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC(CO)N1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C23H22FN3O4/c24-15-5-6-19-20(11-15)31-25-21(19)14-7-9-26(10-8-14)16(13-28)12-27-22(29)17-3-1-2-4-18(17)23(27)30/h1-6,11,14,16,28H,7-10,12-13H2
InChIKeyBONUULCCSWZFOA-UHFFFAOYSA-N
XLogP2.80
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxypropyl]isoindole-1,3-dione with MolForge

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Related Compounds

S-18327
CID 9953269
9-OH-risperidone
CID 475100
Isoindoline, 8
CID 44215124
Isoindoline, 12
CID 57339694
Isoindoline, 19
CID 57339700
Isoindoline, 11
CID 57339693
Isoindoline, 14
CID 57339696
Isoindoline, 15
CID 57339697
Isoindoline, 20
CID 57339701
Isoindoline, 26
CID 57339707
Isoindoline, 13
CID 57339695
Isoindoline, 16
CID 57339698

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxypropyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxypropyl]isoindole-1,3-dione (CID 57339702) is 2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxypropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxypropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxypropyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CC(CO)N1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of 2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxypropyl]isoindole-1,3-dione?
The InChIKey is BONUULCCSWZFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O4/c24-15-5-6-19-20(11-15)31-25-21(19)14-7-9-26(10-8-14)16(13-28)12-27-22(29)17-3-1-2-4-18(17)23(27)30/h1-6,11,14,16,28H,7-10,12-13H2.
What are the key properties of 2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxypropyl]isoindole-1,3-dione?
2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxypropyl]isoindole-1,3-dione has a molecular weight of 423.44 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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]-3-hydroxypropyl]isoindole-1,3-dione is sourced from PubChem (CID 57339702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).