(4aR,8aS)-6-[3-[[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

C18H21F6N3O4S — CID 146386829

IUPAC(4aR,8aS)-6-[3-[[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]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(S(F)(F)(F)(F)F)cc4F)C3)C[C@H]2N1
InChIInChI=1S/C18H21F6N3O4S/c19-14-5-13(32(20,21,22,23)24)2-1-11(14)9-30-12-6-27(7-12)18(29)26-4-3-16-15(8-26)25-17(28)10-31-16/h1-2,5,12,15-16H,3-4,6-10H2,(H,25,28)/t15-,16+/m1/s1
InChIKeyBQWCDXCQKLXCRC-CVEARBPZSA-N
MW489.44 g/mol
LogP3.39
Rot. Bonds4

About (4aR,8aS)-6-[3-[[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

(4aR,8aS)-6-[3-[[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 146386829) has the molecular formula C18H21F6N3O4S and a molecular weight of 489.44 g/mol. Its IUPAC name is (4aR,8aS)-6-[3-[[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]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-[[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID146386829
Molecular FormulaC18H21F6N3O4S
Molecular Weight489.44 g/mol
Exact Mass489.12
IUPAC Name(4aR,8aS)-6-[3-[[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]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(S(F)(F)(F)(F)F)cc4F)C3)C[C@H]2N1
InChIInChI=1S/C18H21F6N3O4S/c19-14-5-13(32(20,21,22,23)24)2-1-11(14)9-30-12-6-27(7-12)18(29)26-4-3-16-15(8-26)25-17(28)10-31-16/h1-2,5,12,15-16H,3-4,6-10H2,(H,25,28)/t15-,16+/m1/s1
InChIKeyBQWCDXCQKLXCRC-CVEARBPZSA-N
XLogP3.39
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.44
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,8aS)-6-[3-[[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]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

(4aR,8aS)-6-[2-methyl-3-[[4-methyl-3-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 146387003
US11802133, Example 214
CID 146386820
US11802133, Example 253
CID 146380653
US11802133, Example 27
CID 146381236
US11802133, Example 233
CID 146386827
US11802133, Example 103
CID 146386887
US11802133, Example 102
CID 146386911
US11802133, Example 101
CID 146386916
US11802133, Example 112
CID 146386921
US11802133, Example 114
CID 146386922
US11802133, Example 113
CID 146386924
US11802133, Example 217
CID 146387001

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[3-[[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]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-[[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 146386829) is (4aR,8aS)-6-[3-[[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]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-[[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]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-[[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]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(S(F)(F)(F)(F)F)cc4F)C3)C[C@H]2N1.
What is the InChIKey of (4aR,8aS)-6-[3-[[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is BQWCDXCQKLXCRC-CVEARBPZSA-N. The full InChI is InChI=1S/C18H21F6N3O4S/c19-14-5-13(32(20,21,22,23)24)2-1-11(14)9-30-12-6-27(7-12)18(29)26-4-3-16-15(8-26)25-17(28)10-31-16/h1-2,5,12,15-16H,3-4,6-10H2,(H,25,28)/t15-,16+/m1/s1.
What are the key properties of (4aR,8aS)-6-[3-[[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
(4aR,8aS)-6-[3-[[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 489.44 g/mol, XLogP of 3.39, 4 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-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 146386829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).