3-[(3-bromophenyl)methyl]-5-propan-2-yl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione

C19H20BrNO3 — CID 134339165

IUPAC3-[(3-bromophenyl)methyl]-5-propan-2-yl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione
SMILESCC(C)N1C(=O)C(Cc2cccc(Br)c2)COC12C=CC(=O)C=C2
InChIInChI=1S/C19H20BrNO3/c1-13(2)21-18(23)15(10-14-4-3-5-16(20)11-14)12-24-19(21)8-6-17(22)7-9-19/h3-9,11,13,15H,10,12H2,1-2H3
InChIKeyQTLWRTBWHLGBLL-UHFFFAOYSA-N
MW390.28 g/mol
LogP3.27
Rot. Bonds3

About 3-[(3-bromophenyl)methyl]-5-propan-2-yl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione

3-[(3-bromophenyl)methyl]-5-propan-2-yl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione (PubChem CID 134339165) has the molecular formula C19H20BrNO3 and a molecular weight of 390.28 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methyl]-5-propan-2-yl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione.

Molecular Properties

Compound Name3-[(3-bromophenyl)methyl]-5-propan-2-yl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione
PubChem CID134339165
Molecular FormulaC19H20BrNO3
Molecular Weight390.28 g/mol
Exact Mass389.06
IUPAC Name3-[(3-bromophenyl)methyl]-5-propan-2-yl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione
SMILESCC(C)N1C(=O)C(Cc2cccc(Br)c2)COC12C=CC(=O)C=C2
InChIInChI=1S/C19H20BrNO3/c1-13(2)21-18(23)15(10-14-4-3-5-16(20)11-14)12-24-19(21)8-6-17(22)7-9-19/h3-9,11,13,15H,10,12H2,1-2H3
InChIKeyQTLWRTBWHLGBLL-UHFFFAOYSA-N
XLogP3.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methyl]-5-propan-2-yl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione?
The IUPAC name of 3-[(3-bromophenyl)methyl]-5-propan-2-yl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione (CID 134339165) is 3-[(3-bromophenyl)methyl]-5-propan-2-yl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione.
What is the SMILES notation for 3-[(3-bromophenyl)methyl]-5-propan-2-yl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione?
The canonical SMILES for 3-[(3-bromophenyl)methyl]-5-propan-2-yl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione is CC(C)N1C(=O)C(Cc2cccc(Br)c2)COC12C=CC(=O)C=C2.
What is the InChIKey of 3-[(3-bromophenyl)methyl]-5-propan-2-yl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione?
The InChIKey is QTLWRTBWHLGBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO3/c1-13(2)21-18(23)15(10-14-4-3-5-16(20)11-14)12-24-19(21)8-6-17(22)7-9-19/h3-9,11,13,15H,10,12H2,1-2H3.
What are the key properties of 3-[(3-bromophenyl)methyl]-5-propan-2-yl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione?
3-[(3-bromophenyl)methyl]-5-propan-2-yl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione has a molecular weight of 390.28 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methyl]-5-propan-2-yl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione is sourced from PubChem (CID 134339165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).