1-[(2S,4R)-2-(5,6-dihydro-2H-1,2,4-benzoxadiazocin-3-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one

C22H28N4O4 — CID 166968408

IUPAC1-[(2S,4R)-2-(5,6-dihydro-2H-1,2,4-benzoxadiazocin-3-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
SMILESCc1cc(C(C(=O)N2C[C@H](O)C[C@H]2/C2=N/CCc3ccccc3ON2)C(C)C)on1
InChIInChI=1S/C22H28N4O4/c1-13(2)20(19-10-14(3)24-30-19)22(28)26-12-16(27)11-17(26)21-23-9-8-15-6-4-5-7-18(15)29-25-21/h4-7,10,13,16-17,20,27H,8-9,11-12H2,1-3H3,(H,23,25)/t16-,17+,20?/m1/s1
InChIKeyOLEHZSOEECCABK-LIHHCBPRSA-N
MW412.49 g/mol
LogP2.22
Rot. Bonds4

About 1-[(2S,4R)-2-(5,6-dihydro-2H-1,2,4-benzoxadiazocin-3-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one

1-[(2S,4R)-2-(5,6-dihydro-2H-1,2,4-benzoxadiazocin-3-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one (PubChem CID 166968408) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 1-[(2S,4R)-2-(5,6-dihydro-2H-1,2,4-benzoxadiazocin-3-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one.

Molecular Properties

Compound Name1-[(2S,4R)-2-(5,6-dihydro-2H-1,2,4-benzoxadiazocin-3-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
PubChem CID166968408
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name1-[(2S,4R)-2-(5,6-dihydro-2H-1,2,4-benzoxadiazocin-3-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
SMILESCc1cc(C(C(=O)N2C[C@H](O)C[C@H]2/C2=N/CCc3ccccc3ON2)C(C)C)on1
InChIInChI=1S/C22H28N4O4/c1-13(2)20(19-10-14(3)24-30-19)22(28)26-12-16(27)11-17(26)21-23-9-8-15-6-4-5-7-18(15)29-25-21/h4-7,10,13,16-17,20,27H,8-9,11-12H2,1-3H3,(H,23,25)/t16-,17+,20?/m1/s1
InChIKeyOLEHZSOEECCABK-LIHHCBPRSA-N
XLogP2.22
TPSA100.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(2S,4R)-2-(5,6-dihydro-2H-1,2,4-benzoxadiazocin-3-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one with MolForge

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Related Compounds

(2R)-1-[(2S,4R)-4-hydroxy-2-[(4R)-spiro[2,3-dihydro-1H-naphthalene-4,5'-2H-1,2,4-oxadiazole]-3'-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
CID 142572607
(2R)-1-[(2S,4R)-2-(1,1-dioxo-2,5-dihydro-1,2,4-thiadiazol-3-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
CID 142572816
1-[2-(3,3-dimethyl-2-phenyl-1H-1,2,4-triazol-5-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
CID 142572721
2-[4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-4,4-dimethyl-1H-imidazol-5-one
CID 142572551
2-[(2R,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-4,4-dimethyl-1H-imidazol-5-one
CID 166771200
1-[(2S,4R)-4-hydroxy-2-(1-oxa-2,4-diazaspiro[4.4]non-3-en-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
CID 166771169
(4S)-4-[4-(2-fluorophenyl)phenyl]-2-[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-1H-imidazol-5-one
CID 142572338
1-[(2S,4R)-2-[(5R)-5-ethyl-5-[4-(2-fluorophenyl)phenyl]-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
CID 166779149
2-[4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-4-(4-pyridin-3-ylphenyl)-1H-imidazol-5-one
CID 142572787
(4S)-2-[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-4-(4-pyridin-3-ylphenyl)-1H-imidazol-5-one
CID 142572853
(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 170385857
6-[4-[(4R)-2-[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-5-oxo-1H-imidazol-4-yl]phenyl]-1-methylpyridin-2-one
CID 142572498

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-2-(5,6-dihydro-2H-1,2,4-benzoxadiazocin-3-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?
The IUPAC name of 1-[(2S,4R)-2-(5,6-dihydro-2H-1,2,4-benzoxadiazocin-3-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one (CID 166968408) is 1-[(2S,4R)-2-(5,6-dihydro-2H-1,2,4-benzoxadiazocin-3-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one.
What is the SMILES notation for 1-[(2S,4R)-2-(5,6-dihydro-2H-1,2,4-benzoxadiazocin-3-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?
The canonical SMILES for 1-[(2S,4R)-2-(5,6-dihydro-2H-1,2,4-benzoxadiazocin-3-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one is Cc1cc(C(C(=O)N2C[C@H](O)C[C@H]2/C2=N/CCc3ccccc3ON2)C(C)C)on1.
What is the InChIKey of 1-[(2S,4R)-2-(5,6-dihydro-2H-1,2,4-benzoxadiazocin-3-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?
The InChIKey is OLEHZSOEECCABK-LIHHCBPRSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-13(2)20(19-10-14(3)24-30-19)22(28)26-12-16(27)11-17(26)21-23-9-8-15-6-4-5-7-18(15)29-25-21/h4-7,10,13,16-17,20,27H,8-9,11-12H2,1-3H3,(H,23,25)/t16-,17+,20?/m1/s1.
What are the key properties of 1-[(2S,4R)-2-(5,6-dihydro-2H-1,2,4-benzoxadiazocin-3-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?
1-[(2S,4R)-2-(5,6-dihydro-2H-1,2,4-benzoxadiazocin-3-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one has a molecular weight of 412.49 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-2-(5,6-dihydro-2H-1,2,4-benzoxadiazocin-3-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one is sourced from PubChem (CID 166968408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).