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

C20H26ClN3O3 — CID 155160826

IUPAC(4aR,8aS)-6-[4-[(4-chlorophenyl)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(Cc4ccc(Cl)cc4)CC3)C[C@H]2N1
InChIInChI=1S/C20H26ClN3O3/c21-16-3-1-14(2-4-16)11-15-5-8-23(9-6-15)20(26)24-10-7-18-17(12-24)22-19(25)13-27-18/h1-4,15,17-18H,5-13H2,(H,22,25)/t17-,18+/m1/s1
InChIKeyIBXAGFKJXWYBAX-MSOLQXFVSA-N
MW391.90 g/mol
LogP2.30
Rot. Bonds2

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

(4aR,8aS)-6-[4-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 155160826) has the molecular formula C20H26ClN3O3 and a molecular weight of 391.90 g/mol. Its IUPAC name is (4aR,8aS)-6-[4-[(4-chlorophenyl)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-chlorophenyl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID155160826
Molecular FormulaC20H26ClN3O3
Molecular Weight391.90 g/mol
Exact Mass391.17
IUPAC Name(4aR,8aS)-6-[4-[(4-chlorophenyl)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(Cc4ccc(Cl)cc4)CC3)C[C@H]2N1
InChIInChI=1S/C20H26ClN3O3/c21-16-3-1-14(2-4-16)11-15-5-8-23(9-6-15)20(26)24-10-7-18-17(12-24)22-19(25)13-27-18/h1-4,15,17-18H,5-13H2,(H,22,25)/t17-,18+/m1/s1
InChIKeyIBXAGFKJXWYBAX-MSOLQXFVSA-N
XLogP2.30
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Magl-IN-19
CID 155141987
(4aR,8aS)-6-[3-[4-(2,4-dichlorophenyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 156198715
(4aR,8aS)-6-[4-[(R)-(4-methylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 156266594
US11802133, Example 19
CID 155160764
US11802133, Example 14
CID 155160998
US11802133, Example 20
CID 146386973
US11802133, Example 33
CID 146381289
US11802133, Example 92
CID 146386912
US11802133, Example 99
CID 146386979
US11802133, Example 211
CID 146387032
US11802133, Example 67
CID 155160830
9-[2-(4-Chlorophenyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 13061735

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[4-[(4-chlorophenyl)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-chlorophenyl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 155160826) is (4aR,8aS)-6-[4-[(4-chlorophenyl)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-chlorophenyl)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-chlorophenyl)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(Cc4ccc(Cl)cc4)CC3)C[C@H]2N1.
What is the InChIKey of (4aR,8aS)-6-[4-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is IBXAGFKJXWYBAX-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H26ClN3O3/c21-16-3-1-14(2-4-16)11-15-5-8-23(9-6-15)20(26)24-10-7-18-17(12-24)22-19(25)13-27-18/h1-4,15,17-18H,5-13H2,(H,22,25)/t17-,18+/m1/s1.
What are the key properties of (4aR,8aS)-6-[4-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
(4aR,8aS)-6-[4-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 391.90 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[4-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 155160826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).