ethyl 2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]acetate

C17H21N3O4 — CID 51595581

IUPACethyl 2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]acetate
SMILESCCOC(=O)CN1CC[C@]2(CCC1=O)NC(=O)c1ccccc1N2
InChIInChI=1S/C17H21N3O4/c1-2-24-15(22)11-20-10-9-17(8-7-14(20)21)18-13-6-4-3-5-12(13)16(23)19-17/h3-6,18H,2,7-11H2,1H3,(H,19,23)/t17-/m0/s1
InChIKeyUSGXYXAUEOMHMM-KRWDZBQOSA-N
MW331.37 g/mol
LogP1.11
Rot. Bonds3

About ethyl 2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]acetate

ethyl 2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]acetate (PubChem CID 51595581) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is ethyl 2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]acetate
PubChem CID51595581
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Nameethyl 2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]acetate
SMILESCCOC(=O)CN1CC[C@]2(CCC1=O)NC(=O)c1ccccc1N2
InChIInChI=1S/C17H21N3O4/c1-2-24-15(22)11-20-10-9-17(8-7-14(20)21)18-13-6-4-3-5-12(13)16(23)19-17/h3-6,18H,2,7-11H2,1H3,(H,19,23)/t17-/m0/s1
InChIKeyUSGXYXAUEOMHMM-KRWDZBQOSA-N
XLogP1.11
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2S)-2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]propanoate
CID 95793434
1'-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione
CID 110211989
2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 95792986
2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-(2-methylquinolin-6-yl)acetamide
CID 92560441
methyl 3-oxo-3-(4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-yl)propanoate
CID 134069534
2-(2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl)-N-[4-(furan-2-yl)butan-2-yl]acetamide
CID 110211965
1'-(1-oxo-1-piperidin-1-ylpropan-2-yl)spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione
CID 110212312
N-benzyl-2-(2',4-dioxospiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-1'-yl)-N-ethylacetamide
CID 110212124
(2S)-2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-prop-2-ynylpropanamide
CID 95793724
(2R)-1'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-2',4-dione
CID 92572053
N-tert-butyl-2-(2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl)propanamide
CID 110212320
(2R)-N-cyclobutyl-2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]propanamide
CID 95793739

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]acetate?
The IUPAC name of ethyl 2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]acetate (CID 51595581) is ethyl 2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]acetate?
The canonical SMILES for ethyl 2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]acetate is CCOC(=O)CN1CC[C@]2(CCC1=O)NC(=O)c1ccccc1N2.
What is the InChIKey of ethyl 2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]acetate?
The InChIKey is USGXYXAUEOMHMM-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-2-24-15(22)11-20-10-9-17(8-7-14(20)21)18-13-6-4-3-5-12(13)16(23)19-17/h3-6,18H,2,7-11H2,1H3,(H,19,23)/t17-/m0/s1.
What are the key properties of ethyl 2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]acetate?
ethyl 2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]acetate has a molecular weight of 331.37 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]acetate is sourced from PubChem (CID 51595581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).