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

C20H25ClFN3O3 — CID 146381289

IUPAC(4aR,8aS)-6-[4-[(4-chloro-3-fluorophenyl)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)c(F)c4)CC3)C[C@H]2N1
InChIInChI=1S/C20H25ClFN3O3/c21-15-2-1-14(10-16(15)22)9-13-3-6-24(7-4-13)20(27)25-8-5-18-17(11-25)23-19(26)12-28-18/h1-2,10,13,17-18H,3-9,11-12H2,(H,23,26)/t17-,18+/m1/s1
InChIKeyFJMOTMOYWWOGCB-MSOLQXFVSA-N
MW409.89 g/mol
LogP2.44
Rot. Bonds2

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

(4aR,8aS)-6-[4-[(4-chloro-3-fluorophenyl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 146381289) has the molecular formula C20H25ClFN3O3 and a molecular weight of 409.89 g/mol. Its IUPAC name is (4aR,8aS)-6-[4-[(4-chloro-3-fluorophenyl)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-chloro-3-fluorophenyl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID146381289
Molecular FormulaC20H25ClFN3O3
Molecular Weight409.89 g/mol
Exact Mass409.16
IUPAC Name(4aR,8aS)-6-[4-[(4-chloro-3-fluorophenyl)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)c(F)c4)CC3)C[C@H]2N1
InChIInChI=1S/C20H25ClFN3O3/c21-15-2-1-14(10-16(15)22)9-13-3-6-24(7-4-13)20(27)25-8-5-18-17(11-25)23-19(26)12-28-18/h1-2,10,13,17-18H,3-9,11-12H2,(H,23,26)/t17-,18+/m1/s1
InChIKeyFJMOTMOYWWOGCB-MSOLQXFVSA-N
XLogP2.44
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.89
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aR,8aS)-6-[4-[(4-chloro-3-fluorophenyl)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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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
US11802133, Example 19
CID 155160764
US11802133, Example 14
CID 155160998
US11802133, Example 20
CID 146386973
US11802133, Example 215
CID 146380681
US11802133, Example 92
CID 146386912
US11802133, Example 99
CID 146386979
US11802133, Example 211
CID 146387032
US11802133, Example 67
CID 155160830
US11802133, Example 10
CID 155160826
6-(4-Benzhydrylpiperidine-1-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 156247598

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[4-[(4-chloro-3-fluorophenyl)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-chloro-3-fluorophenyl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 146381289) is (4aR,8aS)-6-[4-[(4-chloro-3-fluorophenyl)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-chloro-3-fluorophenyl)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-chloro-3-fluorophenyl)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)c(F)c4)CC3)C[C@H]2N1.
What is the InChIKey of (4aR,8aS)-6-[4-[(4-chloro-3-fluorophenyl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is FJMOTMOYWWOGCB-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H25ClFN3O3/c21-15-2-1-14(10-16(15)22)9-13-3-6-24(7-4-13)20(27)25-8-5-18-17(11-25)23-19(26)12-28-18/h1-2,10,13,17-18H,3-9,11-12H2,(H,23,26)/t17-,18+/m1/s1.
What are the key properties of (4aR,8aS)-6-[4-[(4-chloro-3-fluorophenyl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
(4aR,8aS)-6-[4-[(4-chloro-3-fluorophenyl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 409.89 g/mol, XLogP of 2.44, 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-chloro-3-fluorophenyl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 146381289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).