3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

C17H20N4O4 — CID 70738140

IUPAC3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC2(CCNCC2)C(=O)N1CC(=O)N1CCOc2ccccc21
InChIInChI=1S/C17H20N4O4/c22-14(20-9-10-25-13-4-2-1-3-12(13)20)11-21-15(23)17(19-16(21)24)5-7-18-8-6-17/h1-4,18H,5-11H2,(H,19,24)
InChIKeyUNUBTGWLZCKLGK-UHFFFAOYSA-N
MW344.37 g/mol
LogP0.09
Rot. Bonds2

About 3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 70738140) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is 3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID70738140
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC2(CCNCC2)C(=O)N1CC(=O)N1CCOc2ccccc21
InChIInChI=1S/C17H20N4O4/c22-14(20-9-10-25-13-4-2-1-3-12(13)20)11-21-15(23)17(19-16(21)24)5-7-18-8-6-17/h1-4,18H,5-11H2,(H,19,24)
InChIKeyUNUBTGWLZCKLGK-UHFFFAOYSA-N
XLogP0.09
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

2-(1,4-diazepan-1-yl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 62838358
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-piperidin-4-ylethanone
CID 61260164
(3aS,7aS)-2-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98412866
2,3-dihydro-1,4-benzoxazin-4-yl-(4-propylpiperidin-4-yl)methanone
CID 63128645
3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2701096
1-[2-[4-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 56567090
3-(2-oxo-2-piperazin-1-ylethyl)-1,3-diazaspiro[4.5]decane-2,4-dione
CID 24694836
3-[2-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 55677623
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R)-pyrrolidin-3-yl]oxyethanone
CID 154868078
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-morpholin-2-ylethanone
CID 66426809
2,3-dihydro-1,4-benzoxazin-4-yl(piperidin-4-yl)methanone;hydrochloride
CID 119293291
2,3-dihydro-1,4-benzoxazin-4-yl-(3-propan-2-ylpyrrolidin-3-yl)methanone
CID 106980396

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 70738140) is 3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is O=C1NC2(CCNCC2)C(=O)N1CC(=O)N1CCOc2ccccc21.
What is the InChIKey of 3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is UNUBTGWLZCKLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4/c22-14(20-9-10-25-13-4-2-1-3-12(13)20)11-21-15(23)17(19-16(21)24)5-7-18-8-6-17/h1-4,18H,5-11H2,(H,19,24).
What are the key properties of 3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 344.37 g/mol, XLogP of 0.09, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 70738140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).