2-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxybutyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C24H30FN3O4 — CID 14576387

IUPAC2-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxybutyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1CCC(O)CN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C24H30FN3O4/c25-16-5-6-20-21(13-16)32-26-22(20)15-7-10-27(11-8-15)14-17(29)9-12-28-23(30)18-3-1-2-4-19(18)24(28)31/h5-6,13,15,17-19,29H,1-4,7-12,14H2
InChIKeyDWIJCTUFHJFQDJ-UHFFFAOYSA-N
MW443.52 g/mol
LogP3.07
Rot. Bonds6

About 2-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxybutyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxybutyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 14576387) has the molecular formula C24H30FN3O4 and a molecular weight of 443.52 g/mol. Its IUPAC name is 2-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxybutyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxybutyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID14576387
Molecular FormulaC24H30FN3O4
Molecular Weight443.52 g/mol
Exact Mass443.22
IUPAC Name2-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxybutyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1CCC(O)CN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C24H30FN3O4/c25-16-5-6-20-21(13-16)32-26-22(20)15-7-10-27(11-8-15)14-17(29)9-12-28-23(30)18-3-1-2-4-19(18)24(28)31/h5-6,13,15,17-19,29H,1-4,7-12,14H2
InChIKeyDWIJCTUFHJFQDJ-UHFFFAOYSA-N
XLogP3.07
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxybutyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxybutyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxybutyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 14576387) is 2-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxybutyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxybutyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxybutyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1C2CCCCC2C(=O)N1CCC(O)CN1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of 2-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxybutyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is DWIJCTUFHJFQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O4/c25-16-5-6-20-21(13-16)32-26-22(20)15-7-10-27(11-8-15)14-17(29)9-12-28-23(30)18-3-1-2-4-19(18)24(28)31/h5-6,13,15,17-19,29H,1-4,7-12,14H2.
What are the key properties of 2-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxybutyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxybutyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 443.52 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxybutyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 14576387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).