3-[(3-bromophenyl)methyl]-8-(4-propylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C24H27BrN2O3 — CID 11992700

IUPAC3-[(3-bromophenyl)methyl]-8-(4-propylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCCCc1ccc(C(=O)N2CCC3(CC2)CN(Cc2cccc(Br)c2)C(=O)O3)cc1
InChIInChI=1S/C24H27BrN2O3/c1-2-4-18-7-9-20(10-8-18)22(28)26-13-11-24(12-14-26)17-27(23(29)30-24)16-19-5-3-6-21(25)15-19/h3,5-10,15H,2,4,11-14,16-17H2,1H3
InChIKeySTENNAMCFISRRI-UHFFFAOYSA-N
MW471.40 g/mol
LogP5.03
Rot. Bonds5

About 3-[(3-bromophenyl)methyl]-8-(4-propylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

3-[(3-bromophenyl)methyl]-8-(4-propylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 11992700) has the molecular formula C24H27BrN2O3 and a molecular weight of 471.40 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methyl]-8-(4-propylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-[(3-bromophenyl)methyl]-8-(4-propylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID11992700
Molecular FormulaC24H27BrN2O3
Molecular Weight471.40 g/mol
Exact Mass470.12
IUPAC Name3-[(3-bromophenyl)methyl]-8-(4-propylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCCCc1ccc(C(=O)N2CCC3(CC2)CN(Cc2cccc(Br)c2)C(=O)O3)cc1
InChIInChI=1S/C24H27BrN2O3/c1-2-4-18-7-9-20(10-8-18)22(28)26-13-11-24(12-14-26)17-27(23(29)30-24)16-19-5-3-6-21(25)15-19/h3,5-10,15H,2,4,11-14,16-17H2,1H3
InChIKeySTENNAMCFISRRI-UHFFFAOYSA-N
XLogP5.03
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.40
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8-(3-bromobenzoyl)-3-[(4-tert-butylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 66902134
8-(6-methylpyridine-3-carbonyl)-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70729484
8-(2-chloropyridine-4-carbonyl)-3-[(3-methoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 87197789
3-[(3,4-dichlorophenyl)methyl]-8-[4-(5-methyltetrazol-1-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 44536542
8-(6-aminopyridine-3-carbonyl)-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70726064
4-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)benzonitrile
CID 22975687
4-[[8-(3,4-dichlorobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile
CID 66902239
8-(4-ethanimidoylbenzoyl)-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 20622662
8-(2,3-dimethylbenzoyl)-3-[(3,5-dimethylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 66902227
3-benzyl-8-(2,3-difluoro-4-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 66901855
8-(2-hydroxybenzoyl)-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70717698
3-[(3,4-difluorophenyl)methyl]-8-(5-methyl-1,2-oxazole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 66901945

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methyl]-8-(4-propylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 3-[(3-bromophenyl)methyl]-8-(4-propylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 11992700) is 3-[(3-bromophenyl)methyl]-8-(4-propylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-[(3-bromophenyl)methyl]-8-(4-propylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-[(3-bromophenyl)methyl]-8-(4-propylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CCCc1ccc(C(=O)N2CCC3(CC2)CN(Cc2cccc(Br)c2)C(=O)O3)cc1.
What is the InChIKey of 3-[(3-bromophenyl)methyl]-8-(4-propylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is STENNAMCFISRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN2O3/c1-2-4-18-7-9-20(10-8-18)22(28)26-13-11-24(12-14-26)17-27(23(29)30-24)16-19-5-3-6-21(25)15-19/h3,5-10,15H,2,4,11-14,16-17H2,1H3.
What are the key properties of 3-[(3-bromophenyl)methyl]-8-(4-propylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
3-[(3-bromophenyl)methyl]-8-(4-propylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 471.40 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methyl]-8-(4-propylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 11992700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).