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

C18H23N3O4 — CID 95793434

IUPACethyl (2S)-2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]propanoate
SMILESCCOC(=O)[C@H](C)N1CC[C@]2(CCC1=O)NC(=O)c1ccccc1N2
InChIInChI=1S/C18H23N3O4/c1-3-25-17(24)12(2)21-11-10-18(9-8-15(21)22)19-14-7-5-4-6-13(14)16(23)20-18/h4-7,12,19H,3,8-11H2,1-2H3,(H,20,23)/t12-,18-/m0/s1
InChIKeyDEBKXGYHLZMXJL-SGTLLEGYSA-N
MW345.40 g/mol
LogP1.50
Rot. Bonds3

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

ethyl (2S)-2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]propanoate (PubChem CID 95793434) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is ethyl (2S)-2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]propanoate
PubChem CID95793434
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Nameethyl (2S)-2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]propanoate
SMILESCCOC(=O)[C@H](C)N1CC[C@]2(CCC1=O)NC(=O)c1ccccc1N2
InChIInChI=1S/C18H23N3O4/c1-3-25-17(24)12(2)21-11-10-18(9-8-15(21)22)19-14-7-5-4-6-13(14)16(23)20-18/h4-7,12,19H,3,8-11H2,1-2H3,(H,20,23)/t12-,18-/m0/s1
InChIKeyDEBKXGYHLZMXJL-SGTLLEGYSA-N
XLogP1.50
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl (2S)-2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]propanoate?
The IUPAC name of ethyl (2S)-2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]propanoate (CID 95793434) is ethyl (2S)-2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]propanoate.
What is the SMILES notation for ethyl (2S)-2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]propanoate?
The canonical SMILES for ethyl (2S)-2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]propanoate is CCOC(=O)[C@H](C)N1CC[C@]2(CCC1=O)NC(=O)c1ccccc1N2.
What is the InChIKey of ethyl (2S)-2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]propanoate?
The InChIKey is DEBKXGYHLZMXJL-SGTLLEGYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-3-25-17(24)12(2)21-11-10-18(9-8-15(21)22)19-14-7-5-4-6-13(14)16(23)20-18/h4-7,12,19H,3,8-11H2,1-2H3,(H,20,23)/t12-,18-/m0/s1.
What are the key properties of ethyl (2S)-2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]propanoate?
ethyl (2S)-2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]propanoate has a molecular weight of 345.40 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]propanoate is sourced from PubChem (CID 95793434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).