(4aR,8aS)-6-[3-[(4-chloro-2-phenoxyphenyl)methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

C24H26ClN3O5 — CID 146386830

IUPAC(4aR,8aS)-6-[3-[(4-chloro-2-phenoxyphenyl)methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CC(OCc4ccc(Cl)cc4Oc4ccccc4)C3)C[C@H]2N1
InChIInChI=1S/C24H26ClN3O5/c25-17-7-6-16(22(10-17)33-18-4-2-1-3-5-18)14-31-19-11-28(12-19)24(30)27-9-8-21-20(13-27)26-23(29)15-32-21/h1-7,10,19-21H,8-9,11-15H2,(H,26,29)/t20-,21+/m1/s1
InChIKeyLDQPCFUWDSJVGK-RTWAWAEBSA-N
MW471.94 g/mol
LogP3.04
Rot. Bonds5

About (4aR,8aS)-6-[3-[(4-chloro-2-phenoxyphenyl)methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

(4aR,8aS)-6-[3-[(4-chloro-2-phenoxyphenyl)methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 146386830) has the molecular formula C24H26ClN3O5 and a molecular weight of 471.94 g/mol. Its IUPAC name is (4aR,8aS)-6-[3-[(4-chloro-2-phenoxyphenyl)methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,8aS)-6-[3-[(4-chloro-2-phenoxyphenyl)methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID146386830
Molecular FormulaC24H26ClN3O5
Molecular Weight471.94 g/mol
Exact Mass471.16
IUPAC Name(4aR,8aS)-6-[3-[(4-chloro-2-phenoxyphenyl)methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CC(OCc4ccc(Cl)cc4Oc4ccccc4)C3)C[C@H]2N1
InChIInChI=1S/C24H26ClN3O5/c25-17-7-6-16(22(10-17)33-18-4-2-1-3-5-18)14-31-19-11-28(12-19)24(30)27-9-8-21-20(13-27)26-23(29)15-32-21/h1-7,10,19-21H,8-9,11-15H2,(H,26,29)/t20-,21+/m1/s1
InChIKeyLDQPCFUWDSJVGK-RTWAWAEBSA-N
XLogP3.04
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.94
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aR,8aS)-6-[3-[(4-chloro-2-phenoxyphenyl)methoxy]azetidine-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

US11802133, Example 213
CID 146386818
US11802133, Example 212
CID 146386822
US11802133, Example 62
CID 146386879
US11802133, Example 204
CID 146386893
US11802133, Example 261
CID 146387040
US11802133, Example 255
CID 146387042
US11802133, Example 90
CID 146386799
US11802133, Example 256
CID 146387044
US11802133, Example 73
CID 155141971
US11802133, Example 9
CID 155161000
(4aR,8aS)-6-[3-[2-chloro-4-(trifluoromethoxy)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 139517864
(4aR,8aS)-6-[6-[4-chloro-2-(trifluoromethyl)phenoxy]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 153591881

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[3-[(4-chloro-2-phenoxyphenyl)methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,8aS)-6-[3-[(4-chloro-2-phenoxyphenyl)methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 146386830) is (4aR,8aS)-6-[3-[(4-chloro-2-phenoxyphenyl)methoxy]azetidine-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-[3-[(4-chloro-2-phenoxyphenyl)methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,8aS)-6-[3-[(4-chloro-2-phenoxyphenyl)methoxy]azetidine-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)N3CC(OCc4ccc(Cl)cc4Oc4ccccc4)C3)C[C@H]2N1.
What is the InChIKey of (4aR,8aS)-6-[3-[(4-chloro-2-phenoxyphenyl)methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is LDQPCFUWDSJVGK-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H26ClN3O5/c25-17-7-6-16(22(10-17)33-18-4-2-1-3-5-18)14-31-19-11-28(12-19)24(30)27-9-8-21-20(13-27)26-23(29)15-32-21/h1-7,10,19-21H,8-9,11-15H2,(H,26,29)/t20-,21+/m1/s1.
What are the key properties of (4aR,8aS)-6-[3-[(4-chloro-2-phenoxyphenyl)methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
(4aR,8aS)-6-[3-[(4-chloro-2-phenoxyphenyl)methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 471.94 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[3-[(4-chloro-2-phenoxyphenyl)methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 146386830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).