(4aR)-6-[3-(3-chloro-5-piperidin-1-ylphenoxy)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

C22H29ClN4O4 — CID 146386970

IUPAC(4aR)-6-[3-(3-chloro-5-piperidin-1-ylphenoxy)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1COC2CCN(C(=O)N3CC(Oc4cc(Cl)cc(N5CCCCC5)c4)C3)C[C@H]2N1
InChIInChI=1S/C22H29ClN4O4/c23-15-8-16(25-5-2-1-3-6-25)10-17(9-15)31-18-11-27(12-18)22(29)26-7-4-20-19(13-26)24-21(28)14-30-20/h8-10,18-20H,1-7,11-14H2,(H,24,28)/t19-,20?/m1/s1
InChIKeyFTIDLLZUCORRJS-FIWHBWSRSA-N
MW448.95 g/mol
LogP2.10
Rot. Bonds3

About (4aR)-6-[3-(3-chloro-5-piperidin-1-ylphenoxy)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

(4aR)-6-[3-(3-chloro-5-piperidin-1-ylphenoxy)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 146386970) has the molecular formula C22H29ClN4O4 and a molecular weight of 448.95 g/mol. Its IUPAC name is (4aR)-6-[3-(3-chloro-5-piperidin-1-ylphenoxy)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR)-6-[3-(3-chloro-5-piperidin-1-ylphenoxy)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID146386970
Molecular FormulaC22H29ClN4O4
Molecular Weight448.95 g/mol
Exact Mass448.19
IUPAC Name(4aR)-6-[3-(3-chloro-5-piperidin-1-ylphenoxy)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1COC2CCN(C(=O)N3CC(Oc4cc(Cl)cc(N5CCCCC5)c4)C3)C[C@H]2N1
InChIInChI=1S/C22H29ClN4O4/c23-15-8-16(25-5-2-1-3-6-25)10-17(9-15)31-18-11-27(12-18)22(29)26-7-4-20-19(13-26)24-21(28)14-30-20/h8-10,18-20H,1-7,11-14H2,(H,24,28)/t19-,20?/m1/s1
InChIKeyFTIDLLZUCORRJS-FIWHBWSRSA-N
XLogP2.10
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4aR,8aS)-6-[3-[3-chloro-4-(trifluoromethyl)phenoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 146387040
(4aR,8aS)-6-[3-[(4-chlorophenyl)methoxy]pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 146386978
(4aR,8aS)-6-[3-[4-(4-chloro-2-fluorophenyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 150385251
(4aR)-6-[3-[4-(2-chlorophenyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 139517966
(4aR,8aS)-6-[3-[3-(trifluoromethoxy)phenyl]pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 139512840
(4aR,8aS)-6-[4-[3-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 146386894
(4aR)-6-[3-[4-(4-methylphenyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 139517871
(4aR,8aS)-6-[3-[4-(2,2-dimethylpropyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 139517819
6-[3-[4-(3-fluoro-3-methylazetidin-1-yl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 139517609
(4aR,8aS)-6-[3-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 155757172
(4aR,8aS)-6-[3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 146380743
(4aR,8aS)-6-[3-[4-(trifluoromethyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 155757167

Frequently Asked Questions

What is the IUPAC name of (4aR)-6-[3-(3-chloro-5-piperidin-1-ylphenoxy)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The IUPAC name of (4aR)-6-[3-(3-chloro-5-piperidin-1-ylphenoxy)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 146386970) is (4aR)-6-[3-(3-chloro-5-piperidin-1-ylphenoxy)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)-6-[3-(3-chloro-5-piperidin-1-ylphenoxy)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR)-6-[3-(3-chloro-5-piperidin-1-ylphenoxy)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is O=C1COC2CCN(C(=O)N3CC(Oc4cc(Cl)cc(N5CCCCC5)c4)C3)C[C@H]2N1.
What is the InChIKey of (4aR)-6-[3-(3-chloro-5-piperidin-1-ylphenoxy)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is FTIDLLZUCORRJS-FIWHBWSRSA-N. The full InChI is InChI=1S/C22H29ClN4O4/c23-15-8-16(25-5-2-1-3-6-25)10-17(9-15)31-18-11-27(12-18)22(29)26-7-4-20-19(13-26)24-21(28)14-30-20/h8-10,18-20H,1-7,11-14H2,(H,24,28)/t19-,20?/m1/s1.
What are the key properties of (4aR)-6-[3-(3-chloro-5-piperidin-1-ylphenoxy)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
(4aR)-6-[3-(3-chloro-5-piperidin-1-ylphenoxy)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 448.95 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-6-[3-(3-chloro-5-piperidin-1-ylphenoxy)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 146386970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).