3-(2-bromophenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one

C22H21BrN2O2 — CID 91509415

IUPAC3-(2-bromophenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one
SMILESO=C(C=Cc1ccccc1Br)N1CCC2(C=C(c3ccccc3)NO2)CC1
InChIInChI=1S/C22H21BrN2O2/c23-19-9-5-4-6-17(19)10-11-21(26)25-14-12-22(13-15-25)16-20(24-27-22)18-7-2-1-3-8-18/h1-11,16,24H,12-15H2
InChIKeyTWAKSPWKDCABDE-UHFFFAOYSA-N
MW425.33 g/mol
LogP4.40
Rot. Bonds3

About 3-(2-bromophenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one

3-(2-bromophenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one (PubChem CID 91509415) has the molecular formula C22H21BrN2O2 and a molecular weight of 425.33 g/mol. Its IUPAC name is 3-(2-bromophenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(2-bromophenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one
PubChem CID91509415
Molecular FormulaC22H21BrN2O2
Molecular Weight425.33 g/mol
Exact Mass424.08
IUPAC Name3-(2-bromophenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one
SMILESO=C(C=Cc1ccccc1Br)N1CCC2(C=C(c3ccccc3)NO2)CC1
InChIInChI=1S/C22H21BrN2O2/c23-19-9-5-4-6-17(19)10-11-21(26)25-14-12-22(13-15-25)16-20(24-27-22)18-7-2-1-3-8-18/h1-11,16,24H,12-15H2
InChIKeyTWAKSPWKDCABDE-UHFFFAOYSA-N
XLogP4.40
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.33
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-Bromo-4-tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one
CID 90807238
N-benzyl-8-(4-bromobenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 90996808
3-(3-Bromophenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one
CID 91582155
1-[(2-Bromophenyl)methyl]-6-phenylpyridin-2-one
CID 4689563

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one?
The IUPAC name of 3-(2-bromophenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one (CID 91509415) is 3-(2-bromophenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(2-bromophenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one?
The canonical SMILES for 3-(2-bromophenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one is O=C(C=Cc1ccccc1Br)N1CCC2(C=C(c3ccccc3)NO2)CC1.
What is the InChIKey of 3-(2-bromophenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one?
The InChIKey is TWAKSPWKDCABDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O2/c23-19-9-5-4-6-17(19)10-11-21(26)25-14-12-22(13-15-25)16-20(24-27-22)18-7-2-1-3-8-18/h1-11,16,24H,12-15H2.
What are the key properties of 3-(2-bromophenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one?
3-(2-bromophenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one has a molecular weight of 425.33 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one is sourced from PubChem (CID 91509415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).