(4aR,6R,7R,8aR)-7-hydroxy-6-(4-phenylpiperidin-1-yl)-4a,5,6,7,8,8a-hexahydro-4H-benzo[b][1,4]oxazin-3-one

C19H26N2O3 — CID 102320437

IUPAC(4aR,6R,7R,8aR)-7-hydroxy-6-(4-phenylpiperidin-1-yl)-4a,5,6,7,8,8a-hexahydro-4H-benzo[b][1,4]oxazin-3-one
SMILESO=C1CO[C@@H]2C[C@@H](O)C(N3CCC(c4ccccc4)CC3)C[C@H]2N1
InChIInChI=1S/C19H26N2O3/c22-17-11-18-15(20-19(23)12-24-18)10-16(17)21-8-6-14(7-9-21)13-4-2-1-3-5-13/h1-5,14-18,22H,6-12H2,(H,20,23)/t15-,16?,17-,18-/m1/s1
InChIKeyUPTKJGWUOGWBOJ-PFMBNVRQSA-N
MW330.43 g/mol
LogP1.27
Rot. Bonds2

About (4aR,6R,7R,8aR)-7-hydroxy-6-(4-phenylpiperidin-1-yl)-4a,5,6,7,8,8a-hexahydro-4H-benzo[b][1,4]oxazin-3-one

(4aR,6R,7R,8aR)-7-hydroxy-6-(4-phenylpiperidin-1-yl)-4a,5,6,7,8,8a-hexahydro-4H-benzo[b][1,4]oxazin-3-one (PubChem CID 102320437) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is (4aR,6R,7R,8aR)-7-hydroxy-6-(4-phenylpiperidin-1-yl)-4a,5,6,7,8,8a-hexahydro-4H-benzo[b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,6R,7R,8aR)-7-hydroxy-6-(4-phenylpiperidin-1-yl)-4a,5,6,7,8,8a-hexahydro-4H-benzo[b][1,4]oxazin-3-one
PubChem CID102320437
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name(4aR,6R,7R,8aR)-7-hydroxy-6-(4-phenylpiperidin-1-yl)-4a,5,6,7,8,8a-hexahydro-4H-benzo[b][1,4]oxazin-3-one
SMILESO=C1CO[C@@H]2C[C@@H](O)C(N3CCC(c4ccccc4)CC3)C[C@H]2N1
InChIInChI=1S/C19H26N2O3/c22-17-11-18-15(20-19(23)12-24-18)10-16(17)21-8-6-14(7-9-21)13-4-2-1-3-5-13/h1-5,14-18,22H,6-12H2,(H,20,23)/t15-,16?,17-,18-/m1/s1
InChIKeyUPTKJGWUOGWBOJ-PFMBNVRQSA-N
XLogP1.27
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4aR,6R,7R,8aR)-7-hydroxy-6-(4-phenylpiperidin-1-yl)-4a,5,6,7,8,8a-hexahydro-4H-benzo[b][1,4]oxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6R,7R,8aR)-7-hydroxy-6-(4-phenylpiperidin-1-yl)-4a,5,6,7,8,8a-hexahydro-4H-benzo[b][1,4]oxazin-3-one?
The IUPAC name of (4aR,6R,7R,8aR)-7-hydroxy-6-(4-phenylpiperidin-1-yl)-4a,5,6,7,8,8a-hexahydro-4H-benzo[b][1,4]oxazin-3-one (CID 102320437) is (4aR,6R,7R,8aR)-7-hydroxy-6-(4-phenylpiperidin-1-yl)-4a,5,6,7,8,8a-hexahydro-4H-benzo[b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,6R,7R,8aR)-7-hydroxy-6-(4-phenylpiperidin-1-yl)-4a,5,6,7,8,8a-hexahydro-4H-benzo[b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,6R,7R,8aR)-7-hydroxy-6-(4-phenylpiperidin-1-yl)-4a,5,6,7,8,8a-hexahydro-4H-benzo[b][1,4]oxazin-3-one is O=C1CO[C@@H]2C[C@@H](O)C(N3CCC(c4ccccc4)CC3)C[C@H]2N1.
What is the InChIKey of (4aR,6R,7R,8aR)-7-hydroxy-6-(4-phenylpiperidin-1-yl)-4a,5,6,7,8,8a-hexahydro-4H-benzo[b][1,4]oxazin-3-one?
The InChIKey is UPTKJGWUOGWBOJ-PFMBNVRQSA-N. The full InChI is InChI=1S/C19H26N2O3/c22-17-11-18-15(20-19(23)12-24-18)10-16(17)21-8-6-14(7-9-21)13-4-2-1-3-5-13/h1-5,14-18,22H,6-12H2,(H,20,23)/t15-,16?,17-,18-/m1/s1.
What are the key properties of (4aR,6R,7R,8aR)-7-hydroxy-6-(4-phenylpiperidin-1-yl)-4a,5,6,7,8,8a-hexahydro-4H-benzo[b][1,4]oxazin-3-one?
(4aR,6R,7R,8aR)-7-hydroxy-6-(4-phenylpiperidin-1-yl)-4a,5,6,7,8,8a-hexahydro-4H-benzo[b][1,4]oxazin-3-one has a molecular weight of 330.43 g/mol, XLogP of 1.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,7R,8aR)-7-hydroxy-6-(4-phenylpiperidin-1-yl)-4a,5,6,7,8,8a-hexahydro-4H-benzo[b][1,4]oxazin-3-one is sourced from PubChem (CID 102320437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).