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

C23H23ClFN3O3 — CID 139517562

IUPAC6-[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
SMILESO=C1COC2CCN(C(=O)N3CC(c4ccc(-c5ccc(Cl)cc5F)cc4)C3)CC2N1
InChIInChI=1S/C23H23ClFN3O3/c24-17-5-6-18(19(25)9-17)15-3-1-14(2-4-15)16-10-28(11-16)23(30)27-8-7-21-20(12-27)26-22(29)13-31-21/h1-6,9,16,20-21H,7-8,10-13H2,(H,26,29)
InChIKeyHAOJSYKWZVNSMC-UHFFFAOYSA-N
MW443.91 g/mol
LogP3.25
Rot. Bonds2

About 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

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 (PubChem CID 139517562) has the molecular formula C23H23ClFN3O3 and a molecular weight of 443.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID139517562
Molecular FormulaC23H23ClFN3O3
Molecular Weight443.91 g/mol
Exact Mass443.14
IUPAC Name6-[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
SMILESO=C1COC2CCN(C(=O)N3CC(c4ccc(-c5ccc(Cl)cc5F)cc4)C3)CC2N1
InChIInChI=1S/C23H23ClFN3O3/c24-17-5-6-18(19(25)9-17)15-3-1-14(2-4-15)16-10-28(11-16)23(30)27-8-7-21-20(12-27)26-22(29)13-31-21/h1-6,9,16,20-21H,7-8,10-13H2,(H,26,29)
InChIKeyHAOJSYKWZVNSMC-UHFFFAOYSA-N
XLogP3.25
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.91
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

(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
CID 146387008
CID 146387008
(4aR,8aS)-6-[3-[4-[2-(trifluoromethyl)phenyl]phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 155757173
(4aR,8aS)-6-[3-[4-(2,4-dichlorophenyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 156198715
2-[4-[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]azetidin-3-yl]phenyl]-3-chlorobenzonitrile
CID 156247705
US11802133, Example 215
CID 146380681
US11802133, Example 33
CID 146381289
US11802133, Example 99
CID 146386979
US11802133, Example 281
CID 146387005
US11802133, Example 287
CID 146387043
US11802133, Example 36
CID 155160823
US11802133, Example 10
CID 155160826

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 139517562) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1COC2CCN(C(=O)N3CC(c4ccc(-c5ccc(Cl)cc5F)cc4)C3)CC2N1.
What is the InChIKey of 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?
The InChIKey is HAOJSYKWZVNSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN3O3/c24-17-5-6-18(19(25)9-17)15-3-1-14(2-4-15)16-10-28(11-16)23(30)27-8-7-21-20(12-27)26-22(29)13-31-21/h1-6,9,16,20-21H,7-8,10-13H2,(H,26,29).
What are the key properties of 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?
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 has a molecular weight of 443.91 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139517562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).