(4R)-4-[3-[3-[4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)phenyl]azetidin-1-yl]-3-oxopropyl]-1,3-oxazolidin-2-one

C21H25F2N3O3 — CID 162745753

IUPAC(4R)-4-[3-[3-[4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)phenyl]azetidin-1-yl]-3-oxopropyl]-1,3-oxazolidin-2-one
SMILESO=C1N[C@H](CCC(=O)N2CC(c3ccc(N4CC5(C4)CC(F)(F)C5)cc3)C2)CO1
InChIInChI=1S/C21H25F2N3O3/c22-21(23)10-20(11-21)12-26(13-20)17-4-1-14(2-5-17)15-7-25(8-15)18(27)6-3-16-9-29-19(28)24-16/h1-2,4-5,15-16H,3,6-13H2,(H,24,28)/t16-/m1/s1
InChIKeyNWKIHDQKWNGBGW-MRXNPFEDSA-N
MW405.45 g/mol
LogP2.74
Rot. Bonds5

About (4R)-4-[3-[3-[4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)phenyl]azetidin-1-yl]-3-oxopropyl]-1,3-oxazolidin-2-one

(4R)-4-[3-[3-[4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)phenyl]azetidin-1-yl]-3-oxopropyl]-1,3-oxazolidin-2-one (PubChem CID 162745753) has the molecular formula C21H25F2N3O3 and a molecular weight of 405.45 g/mol. Its IUPAC name is (4R)-4-[3-[3-[4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)phenyl]azetidin-1-yl]-3-oxopropyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[3-[3-[4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)phenyl]azetidin-1-yl]-3-oxopropyl]-1,3-oxazolidin-2-one
PubChem CID162745753
Molecular FormulaC21H25F2N3O3
Molecular Weight405.45 g/mol
Exact Mass405.19
IUPAC Name(4R)-4-[3-[3-[4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)phenyl]azetidin-1-yl]-3-oxopropyl]-1,3-oxazolidin-2-one
SMILESO=C1N[C@H](CCC(=O)N2CC(c3ccc(N4CC5(C4)CC(F)(F)C5)cc3)C2)CO1
InChIInChI=1S/C21H25F2N3O3/c22-21(23)10-20(11-21)12-26(13-20)17-4-1-14(2-5-17)15-7-25(8-15)18(27)6-3-16-9-29-19(28)24-16/h1-2,4-5,15-16H,3,6-13H2,(H,24,28)/t16-/m1/s1
InChIKeyNWKIHDQKWNGBGW-MRXNPFEDSA-N
XLogP2.74
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze (4R)-4-[3-[3-[4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)phenyl]azetidin-1-yl]-3-oxopropyl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(4S)-4-[3-oxo-3-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]propyl]-1,3-oxazolidin-2-one
CID 162745538
(4R)-4-[3-[3-[4-[3-(methylsulfonylmethyl)azetidin-1-yl]phenyl]azetidin-1-yl]-3-oxopropyl]-1,3-oxazolidin-2-one
CID 162745804
(4R)-4-[3-oxo-3-[3-[4-(N-phenylanilino)phenyl]azetidin-1-yl]propyl]-1,3-oxazolidin-2-one
CID 162745729
4-[3-oxo-3-[3-(6-spiro[3.3]heptan-2-yl-3-pyridinyl)azetidin-1-yl]propyl]-1,3-oxazolidin-2-one
CID 162745535
(4R)-4-[3-[3-[3-fluoro-4-[3-(trifluoromethyl)azetidin-1-yl]phenyl]azetidin-1-yl]-3-oxopropyl]-1,3-oxazolidin-2-one
CID 162746007
(3S)-1-[3-[4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)phenyl]azetidine-1-carbonyl]pyrrolidine-3-carboxamide
CID 175975501
(4R)-4-[3-oxo-3-[6-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]propyl]-1,3-oxazolidin-2-one
CID 162745930
5-[3-oxo-3-[3-[4-(1,2,2-trifluoroethyl)phenyl]azetidin-1-yl]propyl]pyrrolidin-2-one
CID 175404076
(4S)-4-[3-oxo-3-[3-[4-[3-(trifluoromethyl)cyclobutyl]phenyl]azetidin-1-yl]propyl]oxolan-2-one
CID 164953510
4,4,4-trifluoro-1-[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl]butan-1-one
CID 146000553
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
3-cyclohexyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 898320

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-[3-[4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)phenyl]azetidin-1-yl]-3-oxopropyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-[3-[3-[4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)phenyl]azetidin-1-yl]-3-oxopropyl]-1,3-oxazolidin-2-one (CID 162745753) is (4R)-4-[3-[3-[4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)phenyl]azetidin-1-yl]-3-oxopropyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-[3-[3-[4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)phenyl]azetidin-1-yl]-3-oxopropyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-[3-[3-[4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)phenyl]azetidin-1-yl]-3-oxopropyl]-1,3-oxazolidin-2-one is O=C1N[C@H](CCC(=O)N2CC(c3ccc(N4CC5(C4)CC(F)(F)C5)cc3)C2)CO1.
What is the InChIKey of (4R)-4-[3-[3-[4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)phenyl]azetidin-1-yl]-3-oxopropyl]-1,3-oxazolidin-2-one?
The InChIKey is NWKIHDQKWNGBGW-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H25F2N3O3/c22-21(23)10-20(11-21)12-26(13-20)17-4-1-14(2-5-17)15-7-25(8-15)18(27)6-3-16-9-29-19(28)24-16/h1-2,4-5,15-16H,3,6-13H2,(H,24,28)/t16-/m1/s1.
What are the key properties of (4R)-4-[3-[3-[4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)phenyl]azetidin-1-yl]-3-oxopropyl]-1,3-oxazolidin-2-one?
(4R)-4-[3-[3-[4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)phenyl]azetidin-1-yl]-3-oxopropyl]-1,3-oxazolidin-2-one has a molecular weight of 405.45 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[3-[3-[4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)phenyl]azetidin-1-yl]-3-oxopropyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 162745753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).