(2R)-1'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione

C19H23N3O4 — CID 95793127

IUPAC(2R)-1'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione
SMILESO=C1N[C@]2(CCC(=O)N(CC(=O)N3CCCC3)CC2)Oc2ccccc21
InChIInChI=1S/C19H23N3O4/c23-16-7-8-19(20-18(25)14-5-1-2-6-15(14)26-19)9-12-22(16)13-17(24)21-10-3-4-11-21/h1-2,5-6H,3-4,7-13H2,(H,20,25)/t19-/m1/s1
InChIKeyGRKFHZJGCIIBPR-LJQANCHMSA-N
MW357.41 g/mol
LogP1.14
Rot. Bonds2

About (2R)-1'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione

(2R)-1'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione (PubChem CID 95793127) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is (2R)-1'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione.

Molecular Properties

Compound Name(2R)-1'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione
PubChem CID95793127
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name(2R)-1'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione
SMILESO=C1N[C@]2(CCC(=O)N(CC(=O)N3CCCC3)CC2)Oc2ccccc21
InChIInChI=1S/C19H23N3O4/c23-16-7-8-19(20-18(25)14-5-1-2-6-15(14)26-19)9-12-22(16)13-17(24)21-10-3-4-11-21/h1-2,5-6H,3-4,7-13H2,(H,20,25)/t19-/m1/s1
InChIKeyGRKFHZJGCIIBPR-LJQANCHMSA-N
XLogP1.14
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1'-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione
CID 110212072
1'-[2-oxo-2-(4-prop-2-enylpiperazin-1-yl)ethyl]spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione
CID 110212085
1'-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione
CID 110212070
N-cyclopentyl-2-[(2S)-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]acetamide
CID 95793080
N-cyclopentyl-2-[(2R)-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]acetamide
CID 95793079
(2R)-1'-benzylspiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione
CID 95792941
2-[(2S)-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 95793072
2-(2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(1-thiophen-2-ylethyl)acetamide
CID 110212046
2-(2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 110212049
1'-(2-methylpropanoyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 53016592
(2S)-1'-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione
CID 92591724
(2R)-1'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-2',4-dione
CID 92572053

Frequently Asked Questions

What is the IUPAC name of (2R)-1'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione?
The IUPAC name of (2R)-1'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione (CID 95793127) is (2R)-1'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione.
What is the SMILES notation for (2R)-1'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione?
The canonical SMILES for (2R)-1'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione is O=C1N[C@]2(CCC(=O)N(CC(=O)N3CCCC3)CC2)Oc2ccccc21.
What is the InChIKey of (2R)-1'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione?
The InChIKey is GRKFHZJGCIIBPR-LJQANCHMSA-N. The full InChI is InChI=1S/C19H23N3O4/c23-16-7-8-19(20-18(25)14-5-1-2-6-15(14)26-19)9-12-22(16)13-17(24)21-10-3-4-11-21/h1-2,5-6H,3-4,7-13H2,(H,20,25)/t19-/m1/s1.
What are the key properties of (2R)-1'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione?
(2R)-1'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione has a molecular weight of 357.41 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione is sourced from PubChem (CID 95793127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).