(3R)-3-piperidin-4-ylspiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione

C21H24N2O3S — CID 68895479

IUPAC(3R)-3-piperidin-4-ylspiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione
SMILESO=C1C(=O)c2ccccc2C2=C1S[C@H](C1CCNCC1)C1(CCNCC1)O2
InChIInChI=1S/C21H24N2O3S/c24-16-14-3-1-2-4-15(14)18-19(17(16)25)27-20(13-5-9-22-10-6-13)21(26-18)7-11-23-12-8-21/h1-4,13,20,22-23H,5-12H2/t20-/m1/s1
InChIKeyUOKYKSJMUCYRFY-HXUWFJFHSA-N
MW384.50 g/mol
LogP2.37
Rot. Bonds1

About (3R)-3-piperidin-4-ylspiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione

(3R)-3-piperidin-4-ylspiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione (PubChem CID 68895479) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is (3R)-3-piperidin-4-ylspiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione.

Molecular Properties

Compound Name(3R)-3-piperidin-4-ylspiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione
PubChem CID68895479
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name(3R)-3-piperidin-4-ylspiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione
SMILESO=C1C(=O)c2ccccc2C2=C1S[C@H](C1CCNCC1)C1(CCNCC1)O2
InChIInChI=1S/C21H24N2O3S/c24-16-14-3-1-2-4-15(14)18-19(17(16)25)27-20(13-5-9-22-10-6-13)21(26-18)7-11-23-12-8-21/h1-4,13,20,22-23H,5-12H2/t20-/m1/s1
InChIKeyUOKYKSJMUCYRFY-HXUWFJFHSA-N
XLogP2.37
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-piperidin-4-ylspiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione?
The IUPAC name of (3R)-3-piperidin-4-ylspiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione (CID 68895479) is (3R)-3-piperidin-4-ylspiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione.
What is the SMILES notation for (3R)-3-piperidin-4-ylspiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione?
The canonical SMILES for (3R)-3-piperidin-4-ylspiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione is O=C1C(=O)c2ccccc2C2=C1S[C@H](C1CCNCC1)C1(CCNCC1)O2.
What is the InChIKey of (3R)-3-piperidin-4-ylspiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione?
The InChIKey is UOKYKSJMUCYRFY-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H24N2O3S/c24-16-14-3-1-2-4-15(14)18-19(17(16)25)27-20(13-5-9-22-10-6-13)21(26-18)7-11-23-12-8-21/h1-4,13,20,22-23H,5-12H2/t20-/m1/s1.
What are the key properties of (3R)-3-piperidin-4-ylspiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione?
(3R)-3-piperidin-4-ylspiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione has a molecular weight of 384.50 g/mol, XLogP of 2.37, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-piperidin-4-ylspiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione is sourced from PubChem (CID 68895479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).