2-[(2S)-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C20H25N3O5 — CID 95793072

IUPAC2-[(2S)-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESO=C(CN1CC[C@@]2(CCC1=O)NC(=O)c1ccccc1O2)NC[C@@H]1CCCO1
InChIInChI=1S/C20H25N3O5/c24-17(21-12-14-4-3-11-27-14)13-23-10-9-20(8-7-18(23)25)22-19(26)15-5-1-2-6-16(15)28-20/h1-2,5-6,14H,3-4,7-13H2,(H,21,24)(H,22,26)/t14-,20-/m0/s1
InChIKeyRUFBLEWFMGHEES-XOBRGWDASA-N
MW387.44 g/mol
LogP0.81
Rot. Bonds4

About 2-[(2S)-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide

2-[(2S)-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 95793072) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-[(2S)-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[(2S)-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
PubChem CID95793072
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Name2-[(2S)-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESO=C(CN1CC[C@@]2(CCC1=O)NC(=O)c1ccccc1O2)NC[C@@H]1CCCO1
InChIInChI=1S/C20H25N3O5/c24-17(21-12-14-4-3-11-27-14)13-23-10-9-20(8-7-18(23)25)22-19(26)15-5-1-2-6-16(15)28-20/h1-2,5-6,14H,3-4,7-13H2,(H,21,24)(H,22,26)/t14-,20-/m0/s1
InChIKeyRUFBLEWFMGHEES-XOBRGWDASA-N
XLogP0.81
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopentyl-2-[(2S)-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]acetamide
CID 95793080
(2R)-1'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione
CID 95793127
N-cyclopentyl-2-[(2S)-6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]acetamide
CID 51586210
2-[(2S)-6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]-N-prop-2-enylacetamide
CID 51586216
2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 92509614
2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 46276063
2-(7-fluoro-2,3-dihydroindol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 75431188
2-(5-amino-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 82345461
2-[(2R)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 6542601
2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7236802
spiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one
CID 652743
2-[2-(2-fluorophenyl)azetidin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 71862821

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-[(2S)-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 95793072) is 2-[(2S)-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[(2S)-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[(2S)-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is O=C(CN1CC[C@@]2(CCC1=O)NC(=O)c1ccccc1O2)NC[C@@H]1CCCO1.
What is the InChIKey of 2-[(2S)-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The InChIKey is RUFBLEWFMGHEES-XOBRGWDASA-N. The full InChI is InChI=1S/C20H25N3O5/c24-17(21-12-14-4-3-11-27-14)13-23-10-9-20(8-7-18(23)25)22-19(26)15-5-1-2-6-16(15)28-20/h1-2,5-6,14H,3-4,7-13H2,(H,21,24)(H,22,26)/t14-,20-/m0/s1.
What are the key properties of 2-[(2S)-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
2-[(2S)-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 387.44 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 95793072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).