3-bromo-N-[3-(2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl)phenyl]benzamide

C21H19BrN4O4 — CID 71685247

IUPAC3-bromo-N-[3-(2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl)phenyl]benzamide
SMILESO=C1NC(=O)C2(CCN(C(=O)c3cccc(NC(=O)c4cccc(Br)c4)c3)CC2)N1
InChIInChI=1S/C21H19BrN4O4/c22-15-5-1-3-13(11-15)17(27)23-16-6-2-4-14(12-16)18(28)26-9-7-21(8-10-26)19(29)24-20(30)25-21/h1-6,11-12H,7-10H2,(H,23,27)(H2,24,25,29,30)
InChIKeyJUNKOAUDZDWWPA-UHFFFAOYSA-N
MW471.31 g/mol
LogP2.52
Rot. Bonds3

About 3-bromo-N-[3-(2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl)phenyl]benzamide

3-bromo-N-[3-(2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl)phenyl]benzamide (PubChem CID 71685247) has the molecular formula C21H19BrN4O4 and a molecular weight of 471.31 g/mol. Its IUPAC name is 3-bromo-N-[3-(2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl)phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[3-(2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl)phenyl]benzamide
PubChem CID71685247
Molecular FormulaC21H19BrN4O4
Molecular Weight471.31 g/mol
Exact Mass470.06
IUPAC Name3-bromo-N-[3-(2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl)phenyl]benzamide
SMILESO=C1NC(=O)C2(CCN(C(=O)c3cccc(NC(=O)c4cccc(Br)c4)c3)CC2)N1
InChIInChI=1S/C21H19BrN4O4/c22-15-5-1-3-13(11-15)17(27)23-16-6-2-4-14(12-16)18(28)26-9-7-21(8-10-26)19(29)24-20(30)25-21/h1-6,11-12H,7-10H2,(H,23,27)(H2,24,25,29,30)
InChIKeyJUNKOAUDZDWWPA-UHFFFAOYSA-N
XLogP2.52
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.31
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-bromo-N-[3-(2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl)phenyl]benzamide with MolForge

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Related Compounds

7-(3,5-dibromobenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 103908737
7-(3-methylbenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 78996277
8-(4-aminobenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 60963106
N-[4-(2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7-carbonyl)phenyl]acetamide
CID 147946816
4-(3-bromobenzoyl)-N-phenylpiperazine-1-carboxamide
CID 110637812
(3-bromophenyl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 115304375
7-(5-bromo-2-methylbenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 79012195
N-(3-acetylphenyl)-3-(azepane-1-carbonyl)benzamide
CID 109056722
3-bromo-N-(3-morpholin-4-ylphenyl)benzamide
CID 110362330
8-(4-bromo-1-methylpyrrole-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 60709446
7-(5-bromo-2-fluorobenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 78995962
5-bromo-N-[3-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl]furan-2-carboxamide
CID 55775222

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-(2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl)phenyl]benzamide?
The IUPAC name of 3-bromo-N-[3-(2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl)phenyl]benzamide (CID 71685247) is 3-bromo-N-[3-(2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl)phenyl]benzamide.
What is the SMILES notation for 3-bromo-N-[3-(2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl)phenyl]benzamide?
The canonical SMILES for 3-bromo-N-[3-(2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl)phenyl]benzamide is O=C1NC(=O)C2(CCN(C(=O)c3cccc(NC(=O)c4cccc(Br)c4)c3)CC2)N1.
What is the InChIKey of 3-bromo-N-[3-(2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl)phenyl]benzamide?
The InChIKey is JUNKOAUDZDWWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O4/c22-15-5-1-3-13(11-15)17(27)23-16-6-2-4-14(12-16)18(28)26-9-7-21(8-10-26)19(29)24-20(30)25-21/h1-6,11-12H,7-10H2,(H,23,27)(H2,24,25,29,30).
What are the key properties of 3-bromo-N-[3-(2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl)phenyl]benzamide?
3-bromo-N-[3-(2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl)phenyl]benzamide has a molecular weight of 471.31 g/mol, XLogP of 2.52, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-(2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl)phenyl]benzamide is sourced from PubChem (CID 71685247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).