8-(1-benzoxepine-4-carbonyl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

C20H21N3O4 — CID 72913559

IUPAC8-(1-benzoxepine-4-carbonyl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCN1C(=O)NC(=O)C12CCN(C(=O)C1=Cc3ccccc3OC=C1)CC2
InChIInChI=1S/C20H21N3O4/c1-2-23-19(26)21-18(25)20(23)8-10-22(11-9-20)17(24)15-7-12-27-16-6-4-3-5-14(16)13-15/h3-7,12-13H,2,8-11H2,1H3,(H,21,25,26)
InChIKeyCDWVIGJASBMEMB-UHFFFAOYSA-N
MW367.40 g/mol
LogP1.91
Rot. Bonds2

About 8-(1-benzoxepine-4-carbonyl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-(1-benzoxepine-4-carbonyl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 72913559) has the molecular formula C20H21N3O4 and a molecular weight of 367.40 g/mol. Its IUPAC name is 8-(1-benzoxepine-4-carbonyl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-(1-benzoxepine-4-carbonyl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID72913559
Molecular FormulaC20H21N3O4
Molecular Weight367.40 g/mol
Exact Mass367.15
IUPAC Name8-(1-benzoxepine-4-carbonyl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCN1C(=O)NC(=O)C12CCN(C(=O)C1=Cc3ccccc3OC=C1)CC2
InChIInChI=1S/C20H21N3O4/c1-2-23-19(26)21-18(25)20(23)8-10-22(11-9-20)17(24)15-7-12-27-16-6-4-3-5-14(16)13-15/h3-7,12-13H,2,8-11H2,1H3,(H,21,25,26)
InChIKeyCDWVIGJASBMEMB-UHFFFAOYSA-N
XLogP1.91
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-(1-benzoxepine-4-carbonyl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione with MolForge

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Related Compounds

1-benzoxepin-4-yl-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 56760277
1-benzoxepin-4-yl-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methanone
CID 72888569
(6S)-8-(1-benzoxepine-4-carbonyl)-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
CID 95894564
9-(1-benzoxepine-4-carbonyl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 56889340
8-(3,4-dihydro-2H-chromene-3-carbonyl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 70758808
[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(1-benzoxepin-4-yl)methanone
CID 56869099
1-ethyl-8-[3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 70766784
8-(2,3-dihydro-1-benzothiophene-2-carbonyl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 72883096
[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1-benzoxepin-4-yl)methanone
CID 118780714
[(3S)-1-(1-benzoxepine-4-carbonyl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanone
CID 96581220
1-benzyl-8-(1,2-oxazole-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165424928
1-benzyl-8-(2-ethoxyacetyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165418293

Frequently Asked Questions

What is the IUPAC name of 8-(1-benzoxepine-4-carbonyl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-(1-benzoxepine-4-carbonyl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 72913559) is 8-(1-benzoxepine-4-carbonyl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-(1-benzoxepine-4-carbonyl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-(1-benzoxepine-4-carbonyl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is CCN1C(=O)NC(=O)C12CCN(C(=O)C1=Cc3ccccc3OC=C1)CC2.
What is the InChIKey of 8-(1-benzoxepine-4-carbonyl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is CDWVIGJASBMEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-2-23-19(26)21-18(25)20(23)8-10-22(11-9-20)17(24)15-7-12-27-16-6-4-3-5-14(16)13-15/h3-7,12-13H,2,8-11H2,1H3,(H,21,25,26).
What are the key properties of 8-(1-benzoxepine-4-carbonyl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-(1-benzoxepine-4-carbonyl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 367.40 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-benzoxepine-4-carbonyl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 72913559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).