(4aR,8aS)-6-[4-[(4-chlorophenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

C20H26ClN3O4 — CID 155161000

IUPAC(4aR,8aS)-6-[4-[(4-chlorophenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CCC(COc4ccc(Cl)cc4)CC3)C[C@H]2N1
InChIInChI=1S/C20H26ClN3O4/c21-15-1-3-16(4-2-15)27-12-14-5-8-23(9-6-14)20(26)24-10-7-18-17(11-24)22-19(25)13-28-18/h1-4,14,17-18H,5-13H2,(H,22,25)/t17-,18+/m1/s1
InChIKeyYFVNZRAMINHFMD-MSOLQXFVSA-N
MW407.90 g/mol
LogP2.14
Rot. Bonds3

About (4aR,8aS)-6-[4-[(4-chlorophenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

(4aR,8aS)-6-[4-[(4-chlorophenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 155161000) has the molecular formula C20H26ClN3O4 and a molecular weight of 407.90 g/mol. Its IUPAC name is (4aR,8aS)-6-[4-[(4-chlorophenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,8aS)-6-[4-[(4-chlorophenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID155161000
Molecular FormulaC20H26ClN3O4
Molecular Weight407.90 g/mol
Exact Mass407.16
IUPAC Name(4aR,8aS)-6-[4-[(4-chlorophenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CCC(COc4ccc(Cl)cc4)CC3)C[C@H]2N1
InChIInChI=1S/C20H26ClN3O4/c21-15-1-3-16(4-2-15)27-12-14-5-8-23(9-6-14)20(26)24-10-7-18-17(11-24)22-19(25)13-28-18/h1-4,14,17-18H,5-13H2,(H,22,25)/t17-,18+/m1/s1
InChIKeyYFVNZRAMINHFMD-MSOLQXFVSA-N
XLogP2.14
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,8aS)-6-[4-[(4-chlorophenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[4-[(4-chlorophenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,8aS)-6-[4-[(4-chlorophenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 155161000) is (4aR,8aS)-6-[4-[(4-chlorophenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,8aS)-6-[4-[(4-chlorophenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,8aS)-6-[4-[(4-chlorophenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is O=C1CO[C@H]2CCN(C(=O)N3CCC(COc4ccc(Cl)cc4)CC3)C[C@H]2N1.
What is the InChIKey of (4aR,8aS)-6-[4-[(4-chlorophenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is YFVNZRAMINHFMD-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H26ClN3O4/c21-15-1-3-16(4-2-15)27-12-14-5-8-23(9-6-14)20(26)24-10-7-18-17(11-24)22-19(25)13-28-18/h1-4,14,17-18H,5-13H2,(H,22,25)/t17-,18+/m1/s1.
What are the key properties of (4aR,8aS)-6-[4-[(4-chlorophenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
(4aR,8aS)-6-[4-[(4-chlorophenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 407.90 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[4-[(4-chlorophenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 155161000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).