5-[(3-bromophenoxy)methyl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)furan-2-carboxamide

C21H22BrN3O5 — CID 46489072

IUPAC5-[(3-bromophenoxy)methyl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)furan-2-carboxamide
SMILESCC1CCC2(CC1)NC(=O)N(NC(=O)c1ccc(COc3cccc(Br)c3)o1)C2=O
InChIInChI=1S/C21H22BrN3O5/c1-13-7-9-21(10-8-13)19(27)25(20(28)23-21)24-18(26)17-6-5-16(30-17)12-29-15-4-2-3-14(22)11-15/h2-6,11,13H,7-10,12H2,1H3,(H,23,28)(H,24,26)
InChIKeyBQQHVXJQZZDSGR-UHFFFAOYSA-N
MW476.33 g/mol
LogP3.77
Rot. Bonds5

About 5-[(3-bromophenoxy)methyl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)furan-2-carboxamide

5-[(3-bromophenoxy)methyl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)furan-2-carboxamide (PubChem CID 46489072) has the molecular formula C21H22BrN3O5 and a molecular weight of 476.33 g/mol. Its IUPAC name is 5-[(3-bromophenoxy)methyl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[(3-bromophenoxy)methyl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)furan-2-carboxamide
PubChem CID46489072
Molecular FormulaC21H22BrN3O5
Molecular Weight476.33 g/mol
Exact Mass475.07
IUPAC Name5-[(3-bromophenoxy)methyl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)furan-2-carboxamide
SMILESCC1CCC2(CC1)NC(=O)N(NC(=O)c1ccc(COc3cccc(Br)c3)o1)C2=O
InChIInChI=1S/C21H22BrN3O5/c1-13-7-9-21(10-8-13)19(27)25(20(28)23-21)24-18(26)17-6-5-16(30-17)12-29-15-4-2-3-14(22)11-15/h2-6,11,13H,7-10,12H2,1H3,(H,23,28)(H,24,26)
InChIKeyBQQHVXJQZZDSGR-UHFFFAOYSA-N
XLogP3.77
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.33
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromophenoxy)methyl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)furan-2-carboxamide?
The IUPAC name of 5-[(3-bromophenoxy)methyl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)furan-2-carboxamide (CID 46489072) is 5-[(3-bromophenoxy)methyl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)furan-2-carboxamide.
What is the SMILES notation for 5-[(3-bromophenoxy)methyl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)furan-2-carboxamide?
The canonical SMILES for 5-[(3-bromophenoxy)methyl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)furan-2-carboxamide is CC1CCC2(CC1)NC(=O)N(NC(=O)c1ccc(COc3cccc(Br)c3)o1)C2=O.
What is the InChIKey of 5-[(3-bromophenoxy)methyl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)furan-2-carboxamide?
The InChIKey is BQQHVXJQZZDSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O5/c1-13-7-9-21(10-8-13)19(27)25(20(28)23-21)24-18(26)17-6-5-16(30-17)12-29-15-4-2-3-14(22)11-15/h2-6,11,13H,7-10,12H2,1H3,(H,23,28)(H,24,26).
What are the key properties of 5-[(3-bromophenoxy)methyl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)furan-2-carboxamide?
5-[(3-bromophenoxy)methyl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)furan-2-carboxamide has a molecular weight of 476.33 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromophenoxy)methyl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)furan-2-carboxamide is sourced from PubChem (CID 46489072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).