(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

C18H19ClF3N3O4 — CID 139517864

IUPAC(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
SMILESO=C1CO[C@H]2CCN(C(=O)N3CC(c4ccc(OC(F)(F)F)cc4Cl)C3)C[C@H]2N1
InChIInChI=1S/C18H19ClF3N3O4/c19-13-5-11(29-18(20,21)22)1-2-12(13)10-6-25(7-10)17(27)24-4-3-15-14(8-24)23-16(26)9-28-15/h1-2,5,10,14-15H,3-4,6-9H2,(H,23,26)/t14-,15+/m1/s1
InChIKeyUQXPRKLPJVDHLX-CABCVRRESA-N
MW433.81 g/mol
LogP2.35
Rot. Bonds2

About (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

(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 (PubChem CID 139517864) has the molecular formula C18H19ClF3N3O4 and a molecular weight of 433.81 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139517864
Molecular FormulaC18H19ClF3N3O4
Molecular Weight433.81 g/mol
Exact Mass433.10
IUPAC Name(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
SMILESO=C1CO[C@H]2CCN(C(=O)N3CC(c4ccc(OC(F)(F)F)cc4Cl)C3)C[C@H]2N1
InChIInChI=1S/C18H19ClF3N3O4/c19-13-5-11(29-18(20,21)22)1-2-12(13)10-6-25(7-10)17(27)24-4-3-15-14(8-24)23-16(26)9-28-15/h1-2,5,10,14-15H,3-4,6-9H2,(H,23,26)/t14-,15+/m1/s1
InChIKeyUQXPRKLPJVDHLX-CABCVRRESA-N
XLogP2.35
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.81
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1CO[C@H]2CCN(C(=O)N3CC(c4ccc(OC(F)(F)F)cc4Cl)C3)C[C@H]2N1.
What is the InChIKey of (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?
The InChIKey is UQXPRKLPJVDHLX-CABCVRRESA-N. The full InChI is InChI=1S/C18H19ClF3N3O4/c19-13-5-11(29-18(20,21)22)1-2-12(13)10-6-25(7-10)17(27)24-4-3-15-14(8-24)23-16(26)9-28-15/h1-2,5,10,14-15H,3-4,6-9H2,(H,23,26)/t14-,15+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 433.81 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139517864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).