7-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one

C16H16N4O5 — CID 127956507

IUPAC7-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESCc1noc([C@H]2C[C@@H](O)CN2C(=O)c2ccc3c(c2)OCC(=O)N3)n1
InChIInChI=1S/C16H16N4O5/c1-8-17-15(25-19-8)12-5-10(21)6-20(12)16(23)9-2-3-11-13(4-9)24-7-14(22)18-11/h2-4,10,12,21H,5-7H2,1H3,(H,18,22)/t10-,12-/m1/s1
InChIKeyJEYLICVAKSYVSM-ZYHUDNBSSA-N
MW344.33 g/mol
LogP0.66
Rot. Bonds2

About 7-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one

7-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one (PubChem CID 127956507) has the molecular formula C16H16N4O5 and a molecular weight of 344.33 g/mol. Its IUPAC name is 7-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
PubChem CID127956507
Molecular FormulaC16H16N4O5
Molecular Weight344.33 g/mol
Exact Mass344.11
IUPAC Name7-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESCc1noc([C@H]2C[C@@H](O)CN2C(=O)c2ccc3c(c2)OCC(=O)N3)n1
InChIInChI=1S/C16H16N4O5/c1-8-17-15(25-19-8)12-5-10(21)6-20(12)16(23)9-2-3-11-13(4-9)24-7-14(22)18-11/h2-4,10,12,21H,5-7H2,1H3,(H,18,22)/t10-,12-/m1/s1
InChIKeyJEYLICVAKSYVSM-ZYHUDNBSSA-N
XLogP0.66
TPSA117.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

(3-chloro-5-fluorophenyl)-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 128967890
1-benzothiophen-3-yl-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 129004452
(E)-1-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(4-methylphenyl)but-3-en-1-one
CID 128966039
7-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 31797291
7-[(2R)-2-naphthalen-1-ylpyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 94648348
7-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 115966211
(2S)-2-cyclopropyl-1-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 129473001
6-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-2-(2-methylpropyl)-4,5-dihydropyridazin-3-one
CID 129002984
1-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-[(1S,2R)-2-phenylcyclopropyl]ethanone
CID 129344895
1-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-indol-1-ylethanone
CID 129004432
7-(4-chlorobenzoyl)-4H-1,4-benzoxazin-3-one
CID 3087782
7-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-4H-1,4-benzoxazin-3-one;hydrochloride
CID 120815250

Frequently Asked Questions

What is the IUPAC name of 7-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one (CID 127956507) is 7-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one is Cc1noc([C@H]2C[C@@H](O)CN2C(=O)c2ccc3c(c2)OCC(=O)N3)n1.
What is the InChIKey of 7-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is JEYLICVAKSYVSM-ZYHUDNBSSA-N. The full InChI is InChI=1S/C16H16N4O5/c1-8-17-15(25-19-8)12-5-10(21)6-20(12)16(23)9-2-3-11-13(4-9)24-7-14(22)18-11/h2-4,10,12,21H,5-7H2,1H3,(H,18,22)/t10-,12-/m1/s1.
What are the key properties of 7-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
7-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 344.33 g/mol, XLogP of 0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 127956507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).