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

C23H28FN3O4 — CID 57339705

IUPAC(3aS,7aR)-2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CCCC[C@H]2C(=O)N1CC(CO)N1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C23H28FN3O4/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/h5-6,11,14,16-18,28H,1-4,7-10,12-13H2/t16?,17-,18+
InChIKeyRFPRZRMMLBXENH-AYHJJNSGSA-N
MW429.49 g/mol
LogP2.68
Rot. Bonds5

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

(3aS,7aR)-2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 57339705) has the molecular formula C23H28FN3O4 and a molecular weight of 429.49 g/mol. Its IUPAC name is (3aS,7aR)-2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID57339705
Molecular FormulaC23H28FN3O4
Molecular Weight429.49 g/mol
Exact Mass429.21
IUPAC Name(3aS,7aR)-2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CCCC[C@H]2C(=O)N1CC(CO)N1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C23H28FN3O4/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/h5-6,11,14,16-18,28H,1-4,7-10,12-13H2/t16?,17-,18+
InChIKeyRFPRZRMMLBXENH-AYHJJNSGSA-N
XLogP2.68
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aS,7aR)-2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxypropyl]-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 (3aS,7aR)-2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 57339705) is (3aS,7aR)-2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1[C@H]2CCCC[C@H]2C(=O)N1CC(CO)N1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of (3aS,7aR)-2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is RFPRZRMMLBXENH-AYHJJNSGSA-N. The full InChI is InChI=1S/C23H28FN3O4/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/h5-6,11,14,16-18,28H,1-4,7-10,12-13H2/t16?,17-,18+.
What are the key properties of (3aS,7aR)-2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aS,7aR)-2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 429.49 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 57339705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).