(4aR,8aS)-6-[3-[(2-chloro-4-fluorophenoxy)methyl]-3-fluoroazetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

C18H20ClF2N3O4 — CID 146386920

IUPAC(4aR,8aS)-6-[3-[(2-chloro-4-fluorophenoxy)methyl]-3-fluoroazetidine-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(F)(COc4ccc(F)cc4Cl)C3)C[C@H]2N1
InChIInChI=1S/C18H20ClF2N3O4/c19-12-5-11(20)1-2-14(12)28-10-18(21)8-24(9-18)17(26)23-4-3-15-13(6-23)22-16(25)7-27-15/h1-2,5,13,15H,3-4,6-10H2,(H,22,25)/t13-,15+/m1/s1
InChIKeyJTRGAAJDLMIZAU-HIFRSBDPSA-N
MW415.82 g/mol
LogP1.59
Rot. Bonds3

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

(4aR,8aS)-6-[3-[(2-chloro-4-fluorophenoxy)methyl]-3-fluoroazetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 146386920) has the molecular formula C18H20ClF2N3O4 and a molecular weight of 415.82 g/mol. Its IUPAC name is (4aR,8aS)-6-[3-[(2-chloro-4-fluorophenoxy)methyl]-3-fluoroazetidine-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-fluorophenoxy)methyl]-3-fluoroazetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID146386920
Molecular FormulaC18H20ClF2N3O4
Molecular Weight415.82 g/mol
Exact Mass415.11
IUPAC Name(4aR,8aS)-6-[3-[(2-chloro-4-fluorophenoxy)methyl]-3-fluoroazetidine-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(F)(COc4ccc(F)cc4Cl)C3)C[C@H]2N1
InChIInChI=1S/C18H20ClF2N3O4/c19-12-5-11(20)1-2-14(12)28-10-18(21)8-24(9-18)17(26)23-4-3-15-13(6-23)22-16(25)7-27-15/h1-2,5,13,15H,3-4,6-10H2,(H,22,25)/t13-,15+/m1/s1
InChIKeyJTRGAAJDLMIZAU-HIFRSBDPSA-N
XLogP1.59
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.82
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,8aS)-6-[3-[(2-chloro-4-fluorophenoxy)methyl]-3-fluoroazetidine-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

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[3-[(2-chloro-4-fluorophenoxy)methyl]-3-fluoroazetidine-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-fluorophenoxy)methyl]-3-fluoroazetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 146386920) is (4aR,8aS)-6-[3-[(2-chloro-4-fluorophenoxy)methyl]-3-fluoroazetidine-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-fluorophenoxy)methyl]-3-fluoroazetidine-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-fluorophenoxy)methyl]-3-fluoroazetidine-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(F)(COc4ccc(F)cc4Cl)C3)C[C@H]2N1.
What is the InChIKey of (4aR,8aS)-6-[3-[(2-chloro-4-fluorophenoxy)methyl]-3-fluoroazetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is JTRGAAJDLMIZAU-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H20ClF2N3O4/c19-12-5-11(20)1-2-14(12)28-10-18(21)8-24(9-18)17(26)23-4-3-15-13(6-23)22-16(25)7-27-15/h1-2,5,13,15H,3-4,6-10H2,(H,22,25)/t13-,15+/m1/s1.
What are the key properties of (4aR,8aS)-6-[3-[(2-chloro-4-fluorophenoxy)methyl]-3-fluoroazetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
(4aR,8aS)-6-[3-[(2-chloro-4-fluorophenoxy)methyl]-3-fluoroazetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 415.82 g/mol, XLogP of 1.59, 3 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-fluorophenoxy)methyl]-3-fluoroazetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 146386920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).