1-[3-(3-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-3-(3-methoxyphenyl)propan-1-one

C22H24BrN3O3 — CID 91888856

IUPAC1-[3-(3-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-3-(3-methoxyphenyl)propan-1-one
SMILESCOc1cccc(CCC(=O)N2CCC3(CC2)N=C(c2cccc(Br)c2)NO3)c1
InChIInChI=1S/C22H24BrN3O3/c1-28-19-7-2-4-16(14-19)8-9-20(27)26-12-10-22(11-13-26)24-21(25-29-22)17-5-3-6-18(23)15-17/h2-7,14-15H,8-13H2,1H3,(H,24,25)
InChIKeyLTAJYDICSIDROG-UHFFFAOYSA-N
MW458.36 g/mol
LogP3.69
Rot. Bonds5

About 1-[3-(3-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-3-(3-methoxyphenyl)propan-1-one

1-[3-(3-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-3-(3-methoxyphenyl)propan-1-one (PubChem CID 91888856) has the molecular formula C22H24BrN3O3 and a molecular weight of 458.36 g/mol. Its IUPAC name is 1-[3-(3-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-3-(3-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[3-(3-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-3-(3-methoxyphenyl)propan-1-one
PubChem CID91888856
Molecular FormulaC22H24BrN3O3
Molecular Weight458.36 g/mol
Exact Mass457.10
IUPAC Name1-[3-(3-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-3-(3-methoxyphenyl)propan-1-one
SMILESCOc1cccc(CCC(=O)N2CCC3(CC2)N=C(c2cccc(Br)c2)NO3)c1
InChIInChI=1S/C22H24BrN3O3/c1-28-19-7-2-4-16(14-19)8-9-20(27)26-12-10-22(11-13-26)24-21(25-29-22)17-5-3-6-18(23)15-17/h2-7,14-15H,8-13H2,1H3,(H,24,25)
InChIKeyLTAJYDICSIDROG-UHFFFAOYSA-N
XLogP3.69
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-methoxyphenyl)-1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]propan-1-one
CID 91906500
[3-(3-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-(4-methoxyphenyl)methanone
CID 91888865
2-(2-methoxyphenyl)-1-(3-phenyl-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl)ethanone
CID 91888910
1-(4-acetyl-1,4-diazepan-1-yl)-3-(3-methoxyphenyl)propan-1-one
CID 110738740
3-(3-methoxyphenyl)-1-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)propan-1-one
CID 112534338
3-(3-methoxyphenyl)-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one
CID 110796477
1-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 110796689
1-[3-(3-methoxyphenyl)propanoyl]-4-phenylpiperidine-4-carbonitrile
CID 110711553
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 79410444
3-(3-methoxyphenyl)-1-(1,3-oxazinan-3-yl)propan-1-one
CID 110739650
1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 128981400
1-[4-(2,5-dimethylpyrrol-1-yl)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 110721211

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-3-(3-methoxyphenyl)propan-1-one?
The IUPAC name of 1-[3-(3-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-3-(3-methoxyphenyl)propan-1-one (CID 91888856) is 1-[3-(3-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-3-(3-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[3-(3-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-3-(3-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-[3-(3-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-3-(3-methoxyphenyl)propan-1-one is COc1cccc(CCC(=O)N2CCC3(CC2)N=C(c2cccc(Br)c2)NO3)c1.
What is the InChIKey of 1-[3-(3-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-3-(3-methoxyphenyl)propan-1-one?
The InChIKey is LTAJYDICSIDROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN3O3/c1-28-19-7-2-4-16(14-19)8-9-20(27)26-12-10-22(11-13-26)24-21(25-29-22)17-5-3-6-18(23)15-17/h2-7,14-15H,8-13H2,1H3,(H,24,25).
What are the key properties of 1-[3-(3-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-3-(3-methoxyphenyl)propan-1-one?
1-[3-(3-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-3-(3-methoxyphenyl)propan-1-one has a molecular weight of 458.36 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-3-(3-methoxyphenyl)propan-1-one is sourced from PubChem (CID 91888856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).