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

C20H20BrN3O3 — CID 91888865

IUPAC[3-(3-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCC3(CC2)N=C(c2cccc(Br)c2)NO3)cc1
InChIInChI=1S/C20H20BrN3O3/c1-26-17-7-5-14(6-8-17)19(25)24-11-9-20(10-12-24)22-18(23-27-20)15-3-2-4-16(21)13-15/h2-8,13H,9-12H2,1H3,(H,22,23)
InChIKeyYVNMFACNSSTCRF-UHFFFAOYSA-N
MW430.30 g/mol
LogP3.37
Rot. Bonds3

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

[3-(3-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-(4-methoxyphenyl)methanone (PubChem CID 91888865) has the molecular formula C20H20BrN3O3 and a molecular weight of 430.30 g/mol. Its IUPAC name is [3-(3-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[3-(3-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-(4-methoxyphenyl)methanone
PubChem CID91888865
Molecular FormulaC20H20BrN3O3
Molecular Weight430.30 g/mol
Exact Mass429.07
IUPAC Name[3-(3-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCC3(CC2)N=C(c2cccc(Br)c2)NO3)cc1
InChIInChI=1S/C20H20BrN3O3/c1-26-17-7-5-14(6-8-17)19(25)24-11-9-20(10-12-24)22-18(23-27-20)15-3-2-4-16(21)13-15/h2-8,13H,9-12H2,1H3,(H,22,23)
InChIKeyYVNMFACNSSTCRF-UHFFFAOYSA-N
XLogP3.37
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.30
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-(3-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-(4-methoxyphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(3,4-dimethoxyphenyl)-(3-phenyl-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl)methanone
CID 91888924
[3-(4-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-(3-fluorophenyl)methanone
CID 91888940
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-(4-bromophenyl)-8-(4-methoxybenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 22577424
2-(2-methoxyphenyl)-1-(3-phenyl-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl)ethanone
CID 91888910
1-(4-methoxybenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 22240655
[4-(4-bromo-2-methylphenyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 113079530
[4-(4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 3150576
(4-methoxyphenyl)-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-ylmethanone
CID 90565595
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580
N-[(Z)-(3-bromophenyl)methylideneamino]-1-(4-methoxybenzoyl)piperidine-4-carboxamide
CID 126013238

Frequently Asked Questions

What is the IUPAC name of [3-(3-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [3-(3-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-(4-methoxyphenyl)methanone (CID 91888865) is [3-(3-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [3-(3-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [3-(3-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCC3(CC2)N=C(c2cccc(Br)c2)NO3)cc1.
What is the InChIKey of [3-(3-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-(4-methoxyphenyl)methanone?
The InChIKey is YVNMFACNSSTCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O3/c1-26-17-7-5-14(6-8-17)19(25)24-11-9-20(10-12-24)22-18(23-27-20)15-3-2-4-16(21)13-15/h2-8,13H,9-12H2,1H3,(H,22,23).
What are the key properties of [3-(3-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-(4-methoxyphenyl)methanone?
[3-(3-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-(4-methoxyphenyl)methanone has a molecular weight of 430.30 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 91888865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).